4-(morpholin-4-yl)butane-1-sulfonic acid

• ChemBase ID: 155179
• Molecular Formular: C8H17NO4S
• Molecular Mass: 223.28988
• Monoisotopic Mass: 223.08782903
• SMILES: C1COCCN1CCCCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCCCN1CCOCC1
• InChI: InChI=1S/C8H17NO4S/c10-14(11,12)8-2-1-3-9-4-6-13-7-5-9/h1-8H2,(H,10,11,12)
• InChIKey: VTOWJTPBPWTSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)butane-1-sulfonic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)butane-1-sulfonic acid
• Synonyms: 4-(N-Morpholino)butanesulfonic acid; MOBS; 4-(N-吗啉基)丁磺酸

Database IDs

• CAS Number: 115724-21-5
• MDL Number: MFCD00674916
• PubChem SID: 162249317; 24896830
• PubChem CID: 3674064

CALCULATED PROPERTIES

• Acid pKa: -0.80983716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9326987
• LogD (pH = 7.4): -2.4835134
• Log P: -1.9086554
• Molar Refractivity: 53.2589 cm^3
• Polarizability: 21.6699 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 7.6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99% (titration)
• Useful pH Range: 6.9 - 8.3
• Empirical Formula (Hill Notation): C8H17NO4S

DETAILS

Sigma Aldrich - M3295

Linkage
Homolog of MES and MOPS with higher pKa and similar utility in biological systems.