(2S)-1-hydroxy-S-(4-methylphenyl)-3-phenylpropane-2-sulfonamido

• ChemBase ID: 148924
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C16H19NO3S/c1-13-7-9-16(10-8-13)21(19,20)17-15(12-18)11-14-5-3-2-4-6-14/h2-10,15,17-18H,11-12H2,1H3/t15-/m0/s1
• InChIKey: QSUGRMCPSKTJTP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-hydroxy-S-(4-methylphenyl)-3-phenylpropane-2-sulfonamido
• IUPAC Traditional name: (2S)-1-hydroxy-S-(4-methylphenyl)-3-phenylpropane-2-sulfonamido
• Synonyms: (S)-(-)-N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide; (S)-(-)-N-[1-(羟甲基)-2-苯基乙基]-4-甲基苯磺酰胺

Database IDs

• CAS Number: 82495-70-3
• MDL Number: MFCD00799551
• PubChem SID: 162243094; 24870669
• PubChem CID: 688331

CALCULATED PROPERTIES

• Acid pKa: 10.385488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6991684
• LogD (pH = 7.4): 2.6987758
• Log P: 2.6991735
• Molar Refractivity: 83.4839 cm^3
• Polarizability: 33.100235 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.)
• Optical Rotation: [α]22/D -19°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Linear Formula: CH3C6H4SO2NHCH(CH2OH)CH2C6H5

DETAILS

Sigma Aldrich - 470600

Packaging
1 g in glass bottle