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54849-38-6

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Basic Information
CAS No.: 54849-38-6
Name: Triisooctyl 2,2',2''-[(methylstannylidyne)tris(thio)]triacetate
Molecular Structure:
Molecular Structure of 54849-38-6 (Triisooctyl 2,2',2''-[(methylstannylidyne)tris(thio)]triacetate)
Formula: C31H60O6S3Sn
Molecular Weight: 743.7095
Synonyms: triisooctyl 2,2,2-[(methylstannylidyne)tris(thio)]triacetate;Monomethyltin tris(Isooctyl mercaptoacetate).;METHYLTIN-TRIS(ISOOCTYLMERCAPTOACETATE);Monomethylzinntris-(thioglycolsureisooctylester);2,2,2-[(Methylstannylidyne)tris(thio)]tris(acetic acid 6-methylheptyl) ester;Triisooctyl 2,2,2-[(methylstannanetriyl)tris(thio)]tris[acetate]
EINECS: 259-374-0
Boiling Point: 657 °C at 760 mmHg
Flash Point: 351.1 °C
PSA: 154.80000
LogP: 9.03350
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Specification

The Triisooctyl 2,2',2''-[(methylstannylidyne)tris(thio)]triacetate, with the CAS registry number of 54849-38-6, is also known as Monomethylzinntris-(thioglycolsureisooctylester). This chemical's molecular formula is C31H60O6S3Sn and molecular weight is 743.7095. What's more, its IUPAC name is 6-Methylheptyl 2-[methyl-bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannyl]sulfanylacetate. It is a pale yellow viscous liquid.

Physical properties about the Triisooctyl 2,2',2''-[(methylstannylidyne)tris(thio)]triacetate are: (1)ACD/LogP: 17.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 17.49; (4)ACD/LogD (pH 7.4): 17.49; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 30; (12)Polar Surface Area: 154.8 Å2; (13)Flash Point: 351.1 °C; (14)Enthalpy of Vaporization: 96.73 kJ/mol; (15)Boiling Point: 657 °C at 760 mmHg; (16)Vapour Pressure: 3.89E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C)OCCCCCC(C)C
(2) InChI:InChI=1/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3/rC31H60O6S3Sn/c1-26(2)17-11-8-14-20-35-29(32)23-38-41(7,39-24-30(33)36-21-15-9-12-18-27(3)4)40-25-31(34)37-22-16-10-13-19-28(5)6/h26-28H,8-25H2,1-7H3
(3) InChIKey:NIXLJQORAUOBAU-OCERRTJGAR