4-hydroxy-2-methyl-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 242003
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1C)O)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1O)C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO5S/c1-4-2-6(10)5(9(11)12)3-7(4)15(8,13)14/h2-3,10H,1H3
• InChIKey: XIDSCCOEXACQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-hydroxy-2-methyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 4-hydroxy-2-methyl-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22565965
• PubChem SID: 164297913
• PubChem CID: 59093508

CALCULATED PROPERTIES

• Acid pKa: 4.6128335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1661245
• LogD (pH = 7.4): 0.1864812
• Log P: 2.069389
• Molar Refractivity: 54.599 cm^3
• Polarizability: 20.892202 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%