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| CAS No.: | 67907-14-6 |
|---|---|
| Name: | triisooctyl (methylstannylidyne)tris(thioethylene) triphthalate |
| Molecular Structure: | |
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| Formula: | C55H78O12S3Sn |
| Molecular Weight: | 1146.11 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, (methylstannylidyne)tris(thio-2,1-ethanediyl) triisooctyl ester (9CI); |
| EINECS: | 267-734-3 |
| Boiling Point: | 421.6 °C at 760 mmHg |
| Flash Point: | 280.9 °C |
| PSA: | 157.80000 |
| LogP: | 11.27810 |
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Specification
This chemical is called 1,2-Benzenedicarboxylic acid,1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] 2,2',2''-triisooctylester, and its systematic name is 2-[2-(6-Methylheptoxycarbonyl)benzoyl]oxyethanethiolate; methyltin. With the molecular formula of C55H78O12S3Sn, its molecular weight is 1146.11. The CAS registry number of the chemical is 67907-14-6.
Other characteristics of 1,2-Benzenedicarboxylic acid,1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] 2,2',2''-triisooctylester can be summarised as followings: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 16891.91; (6)ACD/BCF (pH 7.4): 16554.6; (7)ACD/KOC (pH 5.5): 36959.59; (8)ACD/KOC (pH 7.4): 36221.56; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 91.4 Å2; (13)Flash Point: 280.9 °C; (14)Enthalpy of Vaporization: 67.56 kJ/mol; (15)Boiling Point: 421.6 °C at 760 mmHg; (16)Vapour Pressure: 2.58E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC[S-])c1ccccc1C(=O)OCCCCCC(C)C.[Sn+3]C.[S-]CCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C.[S-]CCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
2.InChI: InChI=1/3C18H26O4S.CH3.Sn/c3*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;;/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1H3;/q;;;;+3/p-3/r3C18H26O4S.CH3Sn/c3*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;1-2/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1H3/q;;;+3/p-3
3.InChIKey: PPDFSAKFYMCQET-HGZNTEHCAE
4.Std. InChI: InChI=1S/3C18H26O4S.CH3.Sn/c3*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;;/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1H3;/q;;;;+3/p-3
5.Std. InChIKey: PPDFSAKFYMCQET-UHFFFAOYSA-K