methyl 3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 33878
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13NO4S2/c1-15-10(12)9-8(4-7-16-9)17(13,14)11-5-2-3-6-11/h4,7H,2-3,5-6H2,1H3
• InChIKey: BOASVJRRVWFFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 895261-88-8
• MDL Number: MFCD01489421
• PubChem SID: 160997185
• PubChem CID: 6852111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3487846
• LogD (pH = 7.4): 1.3487846
• Log P: 1.3487846
• Molar Refractivity: 64.4655 cm^3
• Polarizability: 25.514122 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false