2-chloro-4-(chlorosulfonyl)benzoic acid

• ChemBase ID: 284199
• Molecular Formular: C7H4Cl2O4S
• Molecular Mass: 255.07526
• Monoisotopic Mass: 253.92073497
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2O4S/c8-6-3-4(14(9,12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: XYJQBDLJABAHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(chlorosulfonyl)benzoic acid
• Synonyms: 2-chloro-4-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD20731107
• PubChem SID: 180669730
• PubChem CID: 188427

CALCULATED PROPERTIES

• Acid pKa: 2.4586382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7383614
• LogD (pH = 7.4): -1.3317913
• Log P: 2.1811764
• Molar Refractivity: 52.3132 cm^3
• Polarizability: 20.877295 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%