4-methoxy-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 231217
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO5S/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: PWYNJONRUFAOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-nitrobenzenesulfonyl chloride
• Synonyms: 4-Methoxy-3-nitro-benzenesulfonyl chloride

Database IDs

• CAS Number: 22117-79-9
• MDL Number: MFCD06253473
• PubChem SID: 164287127
• PubChem CID: 89600

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7018617
• LogD (pH = 7.4): 1.7018617
• Log P: 1.7018617
• Molar Refractivity: 54.0401 cm^3
• Polarizability: 21.023035 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%