2-chloro-6-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 263598
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO4S/c7-4-2-1-3-5(9(10)11)6(4)14(8,12)13/h1-3H
• InChIKey: BSTJKQQPWQCPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-6-nitrobenzenesulfonyl chloride
• Synonyms: 2-chloro-6-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13196132
• PubChem SID: 164319508
• PubChem CID: 18981647

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: 52.3817 cm^3
• Polarizability: 20.477827 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%