2-(3-methylbutanesulfonyl)benzoic acid

• ChemBase ID: 60244
• Molecular Formular: C12H16O4S
• Molecular Mass: 256.31804
• Monoisotopic Mass: 256.07692999
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)CCC(C)C
• Canonical SMILES: CC(CCS(=O)(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H16O4S/c1-9(2)7-8-17(15,16)11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: NYWXQJKLQDTPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutanesulfonyl)benzoic acid
• IUPAC Traditional name: 2-(3-methylbutanesulfonyl)benzoic acid
• Synonyms: 2-[(3-Methylbutyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09443970
• PubChem SID: 162025985
• PubChem CID: 17204471

CALCULATED PROPERTIES

• Acid pKa: 2.2948096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80273694
• LogD (pH = 7.4): -1.2838408
• Log P: 2.2342446
• Molar Refractivity: 65.657 cm^3
• Polarizability: 26.034414 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false