5-(chlorosulfonyl)-2-methylbenzoic acid

• ChemBase ID: 43411
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: FMWIOAWRARBKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-methylbenzoic acid
• Synonyms: 5-(Chlorosulfonyl)-2-methylbenzoic acid; 5-Chlorosulfonyl-2-methyl-benzoic acid; 5-(Chlorosulfonyl)-2-methylbenzenecarboxylic acid; 5-(Chlorosulphonyl)-2-methylbenzoic acid

Database IDs

• CAS Number: 89001-57-0
• MDL Number: MFCD03989642
• PubChem SID: 162048174
• PubChem CID: 308449

CALCULATED PROPERTIES

• Acid pKa: 3.6180768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21263663
• LogD (pH = 7.4): -1.2460926
• Log P: 2.090553
• Molar Refractivity: 52.5496 cm^3
• Polarizability: 20.617037 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 152 - 154 °C; 152-154°C
• Hydrophobicity(logP): 0.112

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%