CAS No.856570-20-2,s-2-CBz-3-pheylpropane-1-sulfonicacid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	856570-20-2
Name:	s-2-CBz-3-pheylpropane-1-sulfonicacid
Article Data:	6

Formula:	C₁₇H₁₉NO₅S
Molecular Weight:	349.408
Synonyms:	(2S)-2-{[(Benzyloxy)carbonyl]amino}-3-phenylpropane-1-sulfonic acid;(S)-2-(Benzyloxycarbonylamino)-3-phenylpropane-1-sulfonic acid;S-2-CBZ-3-Phenylpropane-1-sulfonic acid;(2S)-3-Phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid;
Density:	1.325 g/cm³
PSA:	101.08000
LogP:	3.88360

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Specification

The Benzenepropanesulfonic acid, β-[[(phenylmethoxy)carbonyl]amino]-, (βS)-, with the CAS registry number 856570-20-2, is also known as S-2-CBZ-3-Phenylpropane-1-sulfonic acid. This chemical's molecular formula is C₁₇H₁₉NO₅S and molecular weight is 349.4. What's more, its systematic name is [dibutyl-[(Z)-4-(3-methoxybutoxy)-4-oxo-but-2-enoyl]oxy-stannyl] 3-methoxybutyl (Z)-but-2-enedioate.

Physical properties of Benzenepropanesulfonic acid, β-[[(phenylmethoxy)carbonyl]amino]-, (βS)- are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 101.08 Å²; (11)Index of Refraction: 1.602; (12)Molar Refractivity: 90.458 cm³; (13)Molar Volume: 263.686 cm³; (14)Polarizability: 35.86×10^-24cm³; (15)Surface Tension: 57.263 dyne/cm; (16)Density: 1.325 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC(CS(=O)(=O)O)NC(=O)OCC2=CC=CC=C2
(2)Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](CS(=O)(=O)O)NC(=O)OCC2=CC=CC=C2
(3)InChI: InChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m0/s1
(4)InChIKey: MNWVGCVAJLCHSF-INIZCTEOSA-N