5-(chlorosulfonyl)-2,3-dimethoxybenzoic acid

• ChemBase ID: 258060
• Molecular Formular: C9H9ClO6S
• Molecular Mass: 280.68216
• Monoisotopic Mass: 279.98083669
• SMILES: S(=O)(=O)(c1cc(c(c(c1)OC)OC)C(=O)O)Cl
• Canonical SMILES: COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)
• InChIKey: TWHADRKVBHEANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2,3-dimethoxybenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2,3-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD09048188
• PubChem SID: 164313970
• PubChem CID: 3018528

CALCULATED PROPERTIES

• Acid pKa: 3.1299763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0809954
• LogD (pH = 7.4): -2.195181
• Log P: 1.2617892
• Molar Refractivity: 60.4348 cm^3
• Polarizability: 24.006916 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.85

Product Information

• Purity: 95%