methyl 5-(chlorosulfonyl)-3,4-dimethylbenzoate

• ChemBase ID: 263651
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cc(c1C)C)Cl
• Canonical SMILES: COC(=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H11ClO4S/c1-6-4-8(10(12)15-3)5-9(7(6)2)16(11,13)14/h4-5H,1-3H3
• InChIKey: GOUDIFHDJZFWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-3,4-dimethylbenzoate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-3,4-dimethylbenzoate
• Synonyms: methyl 5-(chlorosulfonyl)-3,4-dimethylbenzoate

Database IDs

• MDL Number: MFCD12170853
• PubChem SID: 164319561
• PubChem CID: 43440201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9498687
• LogD (pH = 7.4): 2.9498687
• Log P: 2.9498687
• Molar Refractivity: 62.3599 cm^3
• Polarizability: 24.41509 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%