2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid

• ChemBase ID: 243526
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1Cl)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O4S/c1-4-2-5(15(10,13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: GMMIWQVVPGTYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid
• Synonyms: 2-chloro-5-(chlorosulfonyl)-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD22628365
• PubChem SID: 164299436
• PubChem CID: 71757267

CALCULATED PROPERTIES

• Acid pKa: 2.7406456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0025924633
• LogD (pH = 7.4): -0.80381423
• Log P: 2.6945977
• Molar Refractivity: 57.3544 cm^3
• Polarizability: 22.61368 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%