1-chloro-2-methanesulfonyl-4-nitrobenzene

• ChemBase ID: 285548
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: XYJJSLMPHYYITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methanesulfonyl-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-methanesulfonyl-4-nitrobenzene
• Synonyms: 1-chloro-2-methanesulfonyl-4-nitrobenzene

Database IDs

• MDL Number: MFCD00805251
• PubChem SID: 180671079
• PubChem CID: 88784

CALCULATED PROPERTIES

• Acid pKa: 19.579346
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3575832
• LogD (pH = 7.4): 1.3575832
• Log P: 1.3575832
• Molar Refractivity: 52.1911 cm^3
• Polarizability: 20.281425 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%