2-[(3,4-dichlorophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 37635
• Molecular Formular: C9H8Cl2O4S
• Molecular Mass: 283.12842
• Monoisotopic Mass: 281.9520351
• SMILES: S(=O)(=O)(CC(=O)O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O4S/c10-7-2-1-6(3-8(7)11)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: GKJGKCRDFKGLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dichlorophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (3,4-dichlorophenyl)methanesulfonylacetic acid
• Synonyms: [(3,4-Dichlorobenzyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD10691573
• PubChem SID: 161000942
• PubChem CID: 25220591

CALCULATED PROPERTIES

• Acid pKa: 3.070268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6797976
• LogD (pH = 7.4): -1.7473011
• Log P: 1.7183309
• Molar Refractivity: 60.5078 cm^3
• Polarizability: 24.538248 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