3-(2,5-dimethylbenzenesulfonyl)propanoic acid

• ChemBase ID: 31283
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C11H14O4S/c1-8-3-4-9(2)10(7-8)16(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: NFBMNBGCBPHLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylbenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylbenzenesulfonyl)propanoic acid
• Synonyms: 3-(2,5-Dimethyl-benzenesulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD07364108
• PubChem SID: 160994590
• PubChem CID: 6496749

CALCULATED PROPERTIES

• Acid pKa: 3.7029073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08841572
• LogD (pH = 7.4): -1.5967174
• Log P: 1.7075824
• Molar Refractivity: 60.845 cm^3
• Polarizability: 24.081495 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false