5-(chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid

• ChemBase ID: 255892
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: S(=O)(=O)(c1cc(c(cc1C)O)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO5S/c1-4-2-6(10)5(8(11)12)3-7(4)15(9,13)14/h2-3,10H,1H3,(H,11,12)
• InChIKey: NYXCIPXHNVJEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2-hydroxy-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD09043525
• PubChem SID: 164311802
• PubChem CID: 16771226

CALCULATED PROPERTIES

• Acid pKa: 2.6721537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31276214
• LogD (pH = 7.4): -1.0667425
• Log P: 2.4369879
• Molar Refractivity: 54.5305 cm^3
• Polarizability: 21.308876 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%