1-(3,4-dimethoxybenzenesulfonyl)piperazine

• ChemBase ID: 26779
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H18N2O4S/c1-17-11-4-3-10(9-12(11)18-2)19(15,16)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: FFTNIOVRBBMUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)piperazine
• Synonyms: 1-[(3,4-Dimethoxyphenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 91908-88-2
• MDL Number: MFCD03444518
• PubChem SID: 160990086
• PubChem CID: 2769442

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4862869
• LogD (pH = 7.4): -0.02323294
• Log P: 0.17535783
• Molar Refractivity: 71.6911 cm^3
• Polarizability: 28.851524 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.141

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%