[1-(4-nitrobenzenesulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 43506
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: c1(ccc(cc1)[N+](=O)[O-])S(=O)(=O)N1CCCC(C1)CO
• Canonical SMILES: OCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O5S/c15-9-10-2-1-7-13(8-10)20(18,19)12-5-3-11(4-6-12)14(16)17/h3-6,10,15H,1-2,7-9H2
• InChIKey: AEXHJXFPCFAIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-nitrobenzenesulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-nitrobenzenesulfonyl)piperidin-3-yl]methanol
• Synonyms: {1-[(4-Nitrophenyl)sulphonyl]piperidin-3-yl}methanol; 3-(Hydroxymethyl)-1-[(4-nitrophenyl)sulphonyl]piperidine; {1-[(4-Nitrophenyl)sulfonyl]-3-piperidinyl}methanol

Database IDs

• MDL Number: MFCD01212730
• PubChem SID: 162048269
• PubChem CID: 3319712

CALCULATED PROPERTIES

• Acid pKa: 15.429002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78682995
• LogD (pH = 7.4): 0.78682995
• Log P: 0.78682995
• Molar Refractivity: 73.7775 cm^3
• Polarizability: 28.531128 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 138 °C; 135-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%