InChI=1/C14H12O6S.C12H17N2O3/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;1-4-15-9-7-10(16-5-2)12(14-13)11(8-9)17-6-3/h2-8,15H,1H3,(H,17,18,19);7-8H,4-6H2,1-3H3/q;+1/p-1

Home
Search
Services
Resources
About
Login

Top
Inherent Properties
Predicted Properties
Focused Libraries
Data Sources
Synonyms
Database IDs
Miscellaneous
LASSO
Spectra
Images
CIFs
Feedback
History

Ads on ChemSpider

ChemZoo Consultancy Services

SKS Science Products

Place Your Ad Here

Please login to be able to add spectra, identifiers, links and publications.

Comments
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

2D
3D

load
save
zoom

ChemSpider ID:	13656882
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonate; 2,4,6-triethoxybenzenediazonium

SMILES:

CCOc1cc(cc(OCC)c1[N+]#N)OCC.[O-]S(=O)(=O)c2cc(C(=O)c1ccccc1)c(O)cc2OC

InChI:

InChI=1/C14H12O6S.C12H17N2O3/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;1-4-15-9-7-10(16-5-2)12(14-13)11(8-9)17-6-3/h2-8,15H,1H3,(H,17,18,19);7-8H,4-6H2,1-3H3/q;+1/p-1

InChIKey:

FGXOMZOVROPGJM-REWHXWOFAM

Details...

Associated Data Sources and Commercial Suppliers

Filter

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	11	#H bond donors:	2
#Freely Rotating Bonds:	12	Polar Surface Area:	167.95 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Please leave your feedback here

Thank you for your assistance in curating the data on ChemSpider. We welcome your feedback. Please add any comments you have regarding observed errors in any of the associated text, properties or chemical structures.

E-mail:

Contact
Disclaimer
Privacy
Advertising
Help