(2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl chloride

• ChemBase ID: 138238
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1
• InChIKey: KISOIDIHUAPEON-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl chloride
• IUPAC Traditional name: (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl chloride
• Synonyms: (S)-(+)-(p-Tolylsulfonylamino)hydrocinnamoyl chloride; N-p-Tosyl-L-phenylalaninyl chloride; (S)-(+)-(对甲苯磺酰氨基)氢肉桂酰氯; N-对甲苯磺酰基-L-苯丙氨酰氯

Database IDs

• CAS Number: 29739-88-6
• MDL Number: MFCD00191583
• PubChem SID: 24864673; 162232496
• PubChem CID: 7019169

CALCULATED PROPERTIES

• Acid pKa: 9.864493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.552761
• LogD (pH = 7.4): 3.5514598
• Log P: 3.5527775
• Molar Refractivity: 87.2098 cm^3
• Polarizability: 34.434437 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +11°, c = 2 in chloroform

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2CH(NHSO2C6H4CH3)COCl