2-methyl-5-(morpholine-4-sulfonyl)furan-3-carboxylic acid

• ChemBase ID: 91951
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: o1c(c(cc1S(=O)(=O)N1CCOCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H13NO6S/c1-7-8(10(12)13)6-9(17-7)18(14,15)11-2-4-16-5-3-11/h6H,2-5H2,1H3,(H,12,13)
• InChIKey: COSCPEVCSMIUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(morpholine-4-sulfonyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(morpholine-4-sulfonyl)furan-3-carboxylic acid
• Synonyms: 2-Methyl-5-(4-morpholinosulphonyl)furan-3-carboxylic acid; 2-Methyl-5-[(morpholin-4-yl)sulphonyl]-3-furoic acid 95%+; 2-methyl-5-(morpholinosulfonyl)-3-furoic acid

Database IDs

• CAS Number: 306936-37-8
• MDL Number: MFCD02180756
• PubChem SID: 162078649
• PubChem CID: 2736905

CALCULATED PROPERTIES

• Acid pKa: 4.089604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5288588
• LogD (pH = 7.4): -3.210636
• Log P: -0.10519098
• Molar Refractivity: 61.2564 cm^3
• Polarizability: 24.187199 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184.00°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%