2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride

C9H8ClNO3S — CID 131619507

IUPAC2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C#N)c1O
InChIInChI=1S/C9H8ClNO3S/c1-2-6-3-4-8(15(10,13)14)7(5-11)9(6)12/h3-4,12H,2H2,1H3
InChIKeyTXXKTUQHAIQRQF-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.75
Rot. Bonds2

About 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride

2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride (PubChem CID 131619507) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
PubChem CID131619507
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C#N)c1O
InChIInChI=1S/C9H8ClNO3S/c1-2-6-3-4-8(15(10,13)14)7(5-11)9(6)12/h3-4,12H,2H2,1H3
InChIKeyTXXKTUQHAIQRQF-UHFFFAOYSA-N
XLogP1.75
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride 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

3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
2-cyano-4-fluoro-3-hydroxybenzenesulfonyl chloride
CID 130934083
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
CID 131530939
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride (CID 131619507) is 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride is CCc1ccc(S(=O)(=O)Cl)c(C#N)c1O.
What is the InChIKey of 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride?
The InChIKey is TXXKTUQHAIQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-2-6-3-4-8(15(10,13)14)7(5-11)9(6)12/h3-4,12H,2H2,1H3.
What are the key properties of 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride?
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 131619507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).