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4703-36-0

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Basic Information
CAS No.: 4703-36-0
Name: Tosyl-S-Benzyl-L-cysteine
Molecular Structure:
Molecular Structure of 4703-36-0 (Tosyl-S-Benzyl-L-cysteine)
Formula: C17H19NO4S2
Molecular Weight: 365.474
Synonyms: Alanine,3-(benzylthio)-N-(p-tolylsulfonyl)-, L- (6CI,7CI,8CI);N-Tosyl-S-benzyl-L-cysteine;NSC 163085;
Density: 1.326 g/cm3
Boiling Point: 566.5 °C at 760mmHg
Flash Point: 296.4 °C
PSA: 117.15000
LogP: 4.13160
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Specification

The L-Cysteine,N-[(4-methylphenyl)sulfonyl]-S-(phenylmethyl)-, with the CAS registry number 4703-36-0, is also known as Tosyl-S-Benzyl-L-cysteine. This chemical's molecular formula is C17H19NO4S2 and molecular weight is 365.46706. What's more, its IUPAC name is 3-Benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid and systematic name is called S-Benzyl-N-[(4-methylphenyl)sulfonyl]cysteine.

Physical properties about L-Cysteine,N-[(4-methylphenyl)sulfonyl]-S-(phenylmethyl)- are: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 97.36 Å2; (7)Index of Refraction: 1.619; (8)Molar Refractivity: 96.72 cm3; (9)Molar Volume: 275.4 cm3; (10)Surface Tension: 56.8 dyne/cm; (11)Density: 1.326 g/cm3; (12)Flash Point: 296.4 °C; (13)Enthalpy of Vaporization: 89.49 kJ/mol; (14)Boiling Point: 566.5 °C at 760 mmHg; (15)Vapour Pressure: 1.14E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)CSCc2ccccc2
(2) InChI: InChI=1/C17H19NO4S2/c1-13-7-9-15(10-8-13)24(21,22)18-16(17(19)20)12-23-11-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)
(3) InChIKey: MKQPPJXESXECOF-UHFFFAOYAN