3-(chlorosulfonyl)-2,6-dimethoxybenzoic acid

• ChemBase ID: 264595
• Molecular Formular: C9H9ClO6S
• Molecular Mass: 280.68216
• Monoisotopic Mass: 279.98083669
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)OC)OC)Cl
• Canonical SMILES: COc1ccc(c(c1C(=O)O)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO6S/c1-15-5-3-4-6(17(10,13)14)8(16-2)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: UVUSXOXTDVRWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-2,6-dimethoxybenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-2,6-dimethoxybenzoic acid
• Synonyms: 3-(chlorosulfonyl)-2,6-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD07774204
• PubChem SID: 164320505
• PubChem CID: 16771637

CALCULATED PROPERTIES

• Acid pKa: 3.0399232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1642687
• LogD (pH = 7.4): -2.2078679
• Log P: 1.2617892
• Molar Refractivity: 60.4348 cm^3
• Polarizability: 24.010445 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.817

Product Information

• Purity: 95%