methyl 5-(chlorosulfonyl)-2-hydroxybenzoate

• ChemBase ID: 258299
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)O)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3
• InChIKey: JCUQSWVHGVRETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-2-hydroxybenzoate
• Synonyms: methyl 5-(chlorosulfonyl)-2-hydroxybenzoate

Database IDs

• CAS Number: 60638-81-5
• MDL Number: MFCD11857789
• PubChem SID: 164314209
• PubChem CID: 12581955

CALCULATED PROPERTIES

• Acid pKa: 7.7649693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2671304
• LogD (pH = 7.4): 2.1154816
• Log P: 2.2694604
• Molar Refractivity: 54.2584 cm^3
• Polarizability: 21.605547 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%