4-acetamidonaphthalene-1-sulfonyl chloride

• ChemBase ID: 57573
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1(c2ccccc2c(cc1)S(=O)(=O)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-8(15)14-11-6-7-12(18(13,16)17)10-5-3-2-4-9(10)11/h2-7H,1H3,(H,14,15)
• InChIKey: OMCFQVVRMGXXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidonaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamidonaphthalene-1-sulfonyl chloride
• Synonyms: 4-(Acetylamino)naphthalene-1-sulfonyl chloride; 4-(acetylamino)-1-naphthalenesulfonyl chloride; 4-acetamidonaphthalene-1-sulfonyl chloride

Database IDs

• CAS Number: 5690-20-0
• MDL Number: MFCD02169752
• PubChem SID: 162062336
• PubChem CID: 4025596

CALCULATED PROPERTIES

• Acid pKa: 12.856232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.146736
• LogD (pH = 7.4): 2.1467345
• Log P: 2.146736
• Molar Refractivity: 71.5654 cm^3
• Polarizability: 28.744738 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%