4-hydroxy-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 232683
• Molecular Formular: C6H4ClNO5S
• Molecular Mass: 237.61766
• Monoisotopic Mass: 236.94987091
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClNO5S/c7-14(12,13)4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
• InChIKey: FRIDVSSBTNZNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-hydroxy-3-nitrobenzenesulfonyl chloride
• Synonyms: 4-hydroxy-3-nitrobenzenesulfonyl chloride

Database IDs

• CAS Number: 147682-51-7
• MDL Number: MFCD00962780
• PubChem SID: 164288593
• PubChem CID: 3670479

CALCULATED PROPERTIES

• Acid pKa: 4.4970565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56026024
• LogD (pH = 7.4): -0.33229604
• Log P: 1.5559677
• Molar Refractivity: 49.5578 cm^3
• Polarizability: 19.161005 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%