2-[N-(furan-2-ylmethyl)methanesulfonamido]acetic acid

• ChemBase ID: 124337
• Molecular Formular: C8H11NO5S
• Molecular Mass: 233.24164
• Monoisotopic Mass: 233.03579346
• SMILES: S(=O)(=O)(N(CC(=O)O)Cc1occc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C8H11NO5S/c1-15(12,13)9(6-8(10)11)5-7-3-2-4-14-7/h2-4H,5-6H2,1H3,(H,10,11)
• InChIKey: RZQHFFBOLQAAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218690
• PubChem CID: 49652020

CALCULATED PROPERTIES

• Acid pKa: 3.4154959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8979433
• LogD (pH = 7.4): -4.224141
• Log P: -0.8251943
• Molar Refractivity: 50.9484 cm^3
• Polarizability: 20.604294 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true