1,3-dimethyl 5-(chlorosulfonyl)benzene-1,3-dicarboxylate

• ChemBase ID: 232472
• Molecular Formular: C10H9ClO6S
• Molecular Mass: 292.69286
• Monoisotopic Mass: 291.98083669
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cc(C(=O)OC)c1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)Cl)C(=O)OC
• InChI: InChI=1S/C10H9ClO6S/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)18(11,14)15/h3-5H,1-2H3
• InChIKey: OLELLCDSABPKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(chlorosulfonyl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(chlorosulfonyl)benzene-1,3-dicarboxylate
• Synonyms: 5-Chlorosulfonyl-isophthalic acid dimethyl ester

Database IDs

• MDL Number: MFCD04613028
• PubChem SID: 164288382
• PubChem CID: 3789197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9265028
• LogD (pH = 7.4): 1.9265028
• Log P: 1.9265028
• Molar Refractivity: 64.3028 cm^3
• Polarizability: 25.447424 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%