5-chloro-4-(chlorosulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 285591
• Molecular Formular: C8H6Cl2O5S
• Molecular Mass: 285.10124
• Monoisotopic Mass: 283.93129965
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)C(=O)O)OC)Cl
• Canonical SMILES: COc1cc(c(cc1C(=O)O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O5S/c1-15-6-3-7(16(10,13)14)5(9)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: NGQXODBIIKJZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(chlorosulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-4-(chlorosulfonyl)-2-methoxybenzoic acid
• Synonyms: 5-chloro-4-(chlorosulfonyl)-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD21602568
• PubChem SID: 180671122
• PubChem CID: 73994719

CALCULATED PROPERTIES

• Acid pKa: 2.930841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5016698
• LogD (pH = 7.4): -1.4587426
• Log P: 2.0235052
• Molar Refractivity: 58.7764 cm^3
• Polarizability: 23.4483 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%