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176970-05-1

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Basic Information
CAS No.: 176970-05-1
Name: (S)-2-Benzyloxycarbonylamino-1,4-bis(methanesulf
Article Data: 2
Molecular Structure:
Molecular Structure of 176970-05-1 ((S)-2-Benzyloxycarbonylamino-1,4-bis(methanesulf)
Formula: C14H21NO8S2
Molecular Weight: 395.455
Synonyms: Carbamicacid, [3-[(methylsulfonyl)oxy]-1-[[(methylsulfonyl)oxy]methyl]propyl]-,phenylmethyl ester, (S)-;(S)-2-Benzyloxycarbonylamino-1,4-bis(methanesulfonyloxy)butane;
Density: 1.369 g/cm3
Boiling Point: 656.961 °C at 760 mmHg
Flash Point: 351.118 °C
PSA: 141.83000
LogP: 3.17640
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Specification

The (S)-2-Benzyloxycarbonylamino-1,4-bis(methanesulfonyloxy)butane is an organic compound with the formula C14H21NO8S2. The systematic name of this chemical is 2-{[(benzyloxy)carbonyl]amino}butane-1,4-diyl dimethanesulfonate. With the CAS registry number 176970-05-1, it is also named as [(1S)-3-[(Methylsulfonyl)oxy]-1-[[(methylsulfonyl)oxy]methyl]propyl]carbamic acid phenylmethyl ester.

The other characteristics of (S)-2-Benzyloxycarbonylamino-1,4-bis(methanesulfonyloxy)butane can be summarized as: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 97; (8)ACD/KOC (pH 7.4): 97; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 141.83 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 90.405 cm3; (15)Molar Volume: 288.756 cm3; (16)Polarizability: 35.839×10-24 cm3; (17)Surface Tension: 52.796 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 351.118 °C; (20)Enthalpy of Vaporization: 96.726 kJ/mol; (21)Boiling Point: 656.961 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:CS(=O)(=O)OCCC(COS(C)(=O)=O)NC(=O)OCc1ccccc1
2. InChI:InChI=1/C14H21NO8S2/c1-24(17,18)22-9-8-13(11-23-25(2,19)20)15-14(16)21-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)
3. InChIKey:LMSSVYYPSBHSLA-UHFFFAOYAR
4. Std. InChI:InChI=1S/C14H21NO8S2/c1-24(17,18)22-9-8-13(11-23-25(2,19)20)15-14(16)21-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)
5. Std. InChIKey:LMSSVYYPSBHSLA-UHFFFAOYSA-N