2-hydroxy-S-(oxan-4-yl)ethane-1-sulfonamido

• ChemBase ID: 242235
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(C1CCOCC1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)C1CCOCC1
• InChI: InChI=1S/C7H15NO4S/c9-4-3-8-13(10,11)7-1-5-12-6-2-7/h7-9H,1-6H2
• InChIKey: KZSDVTHFWLTREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-(oxan-4-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-(oxan-4-yl)ethanesulfonamido
• Synonyms: 2-hydroxy-S-(oxan-4-yl)ethane-1-sulfonamido

Database IDs

• MDL Number: MFCD16666273
• PubChem SID: 164298145
• PubChem CID: 62050135

CALCULATED PROPERTIES

• Acid pKa: 10.192883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7361188
• LogD (pH = 7.4): -1.7367302
• Log P: -1.7361109
• Molar Refractivity: 47.979 cm^3
• Polarizability: 19.656128 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.618

Product Information

• Purity: 95%