ethyl 5-(chlorosulfonyl)-2-methyl-3-nitrobenzoate

• ChemBase ID: 275687
• Molecular Formular: C10H10ClNO6S
• Molecular Mass: 307.7075
• Monoisotopic Mass: 306.99173573
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C(=O)OCC)C)Cl
• Canonical SMILES: CCOC(=O)c1cc(cc(c1C)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO6S/c1-3-18-10(13)8-4-7(19(11,16)17)5-9(6(8)2)12(14)15/h4-5H,3H2,1-2H3
• InChIKey: KBQVBSSPORRFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-2-methyl-3-nitrobenzoate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)-2-methyl-3-nitrobenzoate
• Synonyms: ethyl 5-(chlorosulfonyl)-2-methyl-3-nitrobenzoate

Database IDs

• MDL Number: MFCD12464234
• PubChem SID: 164331597
• PubChem CID: 43436772

CALCULATED PROPERTIES

• Acid pKa: 19.255774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7332394
• LogD (pH = 7.4): 2.7332394
• Log P: 2.7332394
• Molar Refractivity: 69.392 cm^3
• Polarizability: 26.536983 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%