2-chloro-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 231651
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: S(=O)(=O)(c1c(cc([N+](=O)[O-])cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Cl2NO4S/c7-5-3-4(9(10)11)1-2-6(5)14(8,12)13/h1-3H
• InChIKey: QWNVNPSFHISUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-nitrobenzenesulfonyl chloride
• Synonyms: 2-Chloro-4-nitrobenzene-1-sulfonyl chloride; 2-Chloro-4-nitro-benzenesulfonyl chloride

Database IDs

• CAS Number: 20201-03-0
• MDL Number: MFCD03954008
• PubChem SID: 164287561
• PubChem CID: 284571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4635777
• LogD (pH = 7.4): 2.4635777
• Log P: 2.4635777
• Molar Refractivity: 51.3775 cm^3
• Polarizability: 20.47404 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%; 95+%