3-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 44318
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: S(=O)(=O)(N1CCSCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C11H13NO4S2/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: PAVPSZDSRMCTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(1,4-Thiazinan-4-ylsulfonyl)-benzenecarboxylicacid; 3-(1,4-thiazinan-4-ylsulfonyl)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD01834198
• PubChem SID: 162049081
• PubChem CID: 653703

CALCULATED PROPERTIES

• Acid pKa: 3.7444177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71052134
• LogD (pH = 7.4): -2.2416587
• Log P: 1.0453703
• Molar Refractivity: 70.6256 cm^3
• Polarizability: 27.710728 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%