3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid

• ChemBase ID: 285963
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)Cl)C)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6Cl2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: DBDYGJUVUJISSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid
• Synonyms: 3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD16659673
• PubChem SID: 180671494
• PubChem CID: 53423540

CALCULATED PROPERTIES

• Acid pKa: 3.80753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9996746
• LogD (pH = 7.4): -0.56431055
• Log P: 2.6945977
• Molar Refractivity: 57.3544 cm^3
• Polarizability: 22.59442 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%