2-methoxy-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 250276
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO5S/c1-14-6-3-2-5(9(10)11)4-7(6)15(8,12)13/h2-4H,1H3
• InChIKey: DSSUHBJSDMHACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-methoxy-5-nitrobenzenesulfonyl chloride

Database IDs

• CAS Number: 81118-92-5
• MDL Number: MFCD07343894
• PubChem SID: 164306186
• PubChem CID: 12406975

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: 21.023386 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.132

Product Information

• Purity: 95%