(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate

C19H20BrNO6S — CID 31013678

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2c(Br)cc(C#N)cc2OCC)cc1OCC
InChIInChI=1S/C19H20BrNO6S/c1-4-24-16-8-7-14(11-17(16)25-5-2)28(22,23)27-19-15(20)9-13(12-21)10-18(19)26-6-3/h7-11H,4-6H2,1-3H3
InChIKeyJPXCOMVNUUDCDQ-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.28
Rot. Bonds9

About (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate

(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate (PubChem CID 31013678) has the molecular formula C19H20BrNO6S and a molecular weight of 470.34 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
PubChem CID31013678
Molecular FormulaC19H20BrNO6S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2c(Br)cc(C#N)cc2OCC)cc1OCC
InChIInChI=1S/C19H20BrNO6S/c1-4-24-16-8-7-14(11-17(16)25-5-2)28(22,23)27-19-15(20)9-13(12-21)10-18(19)26-6-3/h7-11H,4-6H2,1-3H3
InChIKeyJPXCOMVNUUDCDQ-UHFFFAOYSA-N
XLogP4.28
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
CID 26943667
methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
CID 46603250
(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
CID 31391920
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
CID 26943688
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
CID 56587377
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate (CID 31013678) is (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2c(Br)cc(C#N)cc2OCC)cc1OCC.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate?
The InChIKey is JPXCOMVNUUDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6S/c1-4-24-16-8-7-14(11-17(16)25-5-2)28(22,23)27-19-15(20)9-13(12-21)10-18(19)26-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate?
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate has a molecular weight of 470.34 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate is sourced from PubChem (CID 31013678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).