5-(chlorosulfonylmethyl)-2-methylbenzoic acid

C9H9ClO4S — CID 117374912

IUPAC5-(chlorosulfonylmethyl)-2-methylbenzoic acid
SMILESCc1ccc(CS(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-6-2-3-7(5-15(10,13)14)4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyRGEVTMDJUIUJLS-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.76
Rot. Bonds3

About 5-(chlorosulfonylmethyl)-2-methylbenzoic acid

5-(chlorosulfonylmethyl)-2-methylbenzoic acid (PubChem CID 117374912) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 5-(chlorosulfonylmethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(chlorosulfonylmethyl)-2-methylbenzoic acid
PubChem CID117374912
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name5-(chlorosulfonylmethyl)-2-methylbenzoic acid
SMILESCc1ccc(CS(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-6-2-3-7(5-15(10,13)14)4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyRGEVTMDJUIUJLS-UHFFFAOYSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(chlorosulfonylmethyl)-2-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

Frequently Asked Questions

What is the IUPAC name of 5-(chlorosulfonylmethyl)-2-methylbenzoic acid?
The IUPAC name of 5-(chlorosulfonylmethyl)-2-methylbenzoic acid (CID 117374912) is 5-(chlorosulfonylmethyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(chlorosulfonylmethyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(chlorosulfonylmethyl)-2-methylbenzoic acid is Cc1ccc(CS(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-(chlorosulfonylmethyl)-2-methylbenzoic acid?
The InChIKey is RGEVTMDJUIUJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-2-3-7(5-15(10,13)14)4-8(6)9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 5-(chlorosulfonylmethyl)-2-methylbenzoic acid?
5-(chlorosulfonylmethyl)-2-methylbenzoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chlorosulfonylmethyl)-2-methylbenzoic acid is sourced from PubChem (CID 117374912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).