2-chloro-4-ethylsulfonyl-3-methylbenzoic acid

C10H11ClO4S — CID 86213592

IUPAC2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C
InChIInChI=1S/C10H11ClO4S/c1-3-16(14,15)8-5-4-7(10(12)13)9(11)6(8)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyBWZVZROAUIOQSU-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.14
Rot. Bonds3

About 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid

2-chloro-4-ethylsulfonyl-3-methylbenzoic acid (PubChem CID 86213592) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
PubChem CID86213592
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C
InChIInChI=1S/C10H11ClO4S/c1-3-16(14,15)8-5-4-7(10(12)13)9(11)6(8)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyBWZVZROAUIOQSU-UHFFFAOYSA-N
XLogP2.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid 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-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
CID 15906663
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid?
The IUPAC name of 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid (CID 86213592) is 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1C.
What is the InChIKey of 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid?
The InChIKey is BWZVZROAUIOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-3-16(14,15)8-5-4-7(10(12)13)9(11)6(8)2/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid?
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid has a molecular weight of 262.71 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfonyl-3-methylbenzoic acid is sourced from PubChem (CID 86213592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).