methyl 4-(chlorosulfonyl)-3-nitrobenzoate

• ChemBase ID: 254821
• Molecular Formular: C8H6ClNO6S
• Molecular Mass: 279.65434
• Monoisotopic Mass: 278.9604356
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO6S/c1-16-8(11)5-2-3-7(17(9,14)15)6(4-5)10(12)13/h2-4H,1H3
• InChIKey: QSCZSBGBDORDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-3-nitrobenzoate
• Synonyms: methyl 4-(chlorosulfonyl)-3-nitrobenzoate

Database IDs

• MDL Number: MFCD09863389
• PubChem SID: 164310731
• PubChem CID: 11208244

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.86301
• LogD (pH = 7.4): 1.86301
• Log P: 1.86301
• Molar Refractivity: 59.6022 cm^3
• Polarizability: 23.002821 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%