2-[4-chloro-3-(chlorosulfonyl)benzoyl]benzoic acid

• ChemBase ID: 289471
• Molecular Formular: C14H8Cl2O5S
• Molecular Mass: 359.18132
• Monoisotopic Mass: 357.94694972
• SMILES: O=C(O)c1ccccc1C(=O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C14H8Cl2O5S/c15-11-6-5-8(7-12(11)22(16,20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
• InChIKey: PYSORILUZXWKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(chlorosulfonyl)benzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-chloro-3-(chlorosulfonyl)benzoyl]benzoic acid
• Synonyms: 2-(4-Chloro-3-(chlorosulfonyl)benzoyl)benzoic acid

Database IDs

• CAS Number: 68592-12-1
• MDL Number: MFCD09751308
• PubChem SID: 180675002
• PubChem CID: 3017868

CALCULATED PROPERTIES

• Acid pKa: 3.4469576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5979233
• LogD (pH = 7.4): 0.24997038
• Log P: 3.6405294
• Molar Refractivity: 82.8887 cm^3
• Polarizability: 32.40141 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%