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

• ChemBase ID: 242772
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)C)Cl)Cl
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: LNXKUHAQOFLUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578512
• PubChem SID: 164298682
• PubChem CID: 53423543

CALCULATED PROPERTIES

• Acid pKa: 3.7902458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98298067
• LogD (pH = 7.4): -0.5722371
• Log P: 2.6945977
• Molar Refractivity: 57.3544 cm^3
• Polarizability: 22.620941 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%