4,4'-(6,7-Dibromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol

ChemSpider ID: 11501403
Molecular Formula: C₁₉H₁₂Br₂O₅S
Monoisotopic mass: 509.877197 Da
Systematic name

4,4'-(6,7-Dibromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol
SMILES and InChIs

SMILES:

Oc1ccc(cc1)C3(OS(=O)(=O)c2c(Br)c(Br)ccc23)c4ccc(O)cc4 Copied

Std. InChI:

InChI=1S/C19H12Br2O5S/c20-16-10-9-15-18(17(16)21)27(24,25)26-19(15,11-1-5-13(22)6-2-11)12-3-7-14(23)8-4-12/h1-10,22-23H Copied

Std. InChIKey:

XFTIDOVDVQFRND-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.43	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.43	ACD/LogD (pH 7.4):	4.30
ACD/BCF (pH 5.5):	1364.97	ACD/BCF (pH 7.4):	1016.76
ACD/KOC (pH 5.5):	6098.32	ACD/KOC (pH 7.4):	4542.63
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	92.21 Å²
Index of Refraction:	1.723	Molar Refractivity:	107.825 cm³
Molar Volume:	272.169 cm³	Polarizability:	42.745 10^-24cm³
Surface Tension:	71.9899978637695 dyne/cm	Density:	1.882 g/cm³
Flash Point:	338.751 °C	Enthalpy of Vaporization:	97.468 kJ/mol
Boiling Point:	636.512 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.95
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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4,4'-(6,7-Dibromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol

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4,4'-(6,7-Dibromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol

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Std. InChI:

Std. InChIKey:

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Properties

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