methyl 2-[N-(furan-2-ylmethyl)methanesulfonamido]acetate

• ChemBase ID: 124338
• Molecular Formular: C9H13NO5S
• Molecular Mass: 247.26822
• Monoisotopic Mass: 247.05144352
• SMILES: S(=O)(=O)(N(CC(=O)OC)Cc1occc1)C
• Canonical SMILES: COC(=O)CN(S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C9H13NO5S/c1-14-9(11)7-10(16(2,12)13)6-8-4-3-5-15-8/h3-5H,6-7H2,1-2H3
• InChIKey: SELGYHIWYDQVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-(furan-2-ylmethyl)methanesulfonamido]acetate
• IUPAC Traditional name: methyl 2-[N-(furan-2-ylmethyl)methanesulfonamido]acetate
• Synonyms: methyl 2-(N-(furan-2-ylmethyl)methylsulfonamido)acetate

Database IDs

• PubChem SID: 162218691
• PubChem CID: 49652021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.67930025
• LogD (pH = 7.4): -0.67930025
• Log P: -0.67930025
• Molar Refractivity: 55.7175 cm^3
• Polarizability: 22.648167 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true