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- 2 of 2 defined stereocentres

(2R,5S)-2,5-diiodohexanedioic acid

ChemSpider ID: 19270884
Molecular Formula: C₆H₈I₂O₄
Monoisotopic mass: 397.851166 Da
Systematic name

(2R,5S)-2,5-diiodohexanedioic acid
SMILES and InChIs

SMILES:

I[C@H](CC[C@H](I)C(O)=O)C(O)=O Copied

Std. InChI:

InChI=1S/C6H8I2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4+ Copied

Std. InChIKey:

BMCCCKDUXSMVEE-ZXZARUISSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	2.366	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.08	ACD/LogD (pH 7.4):	-2.38
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	74.6 Å²
Index of Refraction:	1.682	Molar Refractivity:	58.831 cm³
Molar Volume:	155.233 cm³	Polarizability:	23.323 10^-24cm³
Surface Tension:	75.2389984130859 dyne/cm	Density:	2.563 g/cm³
Flash Point:	207.617 °C	Enthalpy of Vaporization:	73.869 kJ/mol
Boiling Point:	419.684 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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