[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate

C35H43F3O3S — CID 162700737

IUPAC[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43F3O3S/c1-4-26(2)20-29(28-14-8-5-9-15-28)22-34(30-16-10-6-11-17-30,31-18-12-7-13-19-31)21-27(3)33(40)41-23-32(39)24-42-25-35(36,37)38/h5-19,26-27,29,32,39H,4,20-25H2,1-3H3
InChIKeyURJTUNPOLPCLAW-UHFFFAOYSA-N
MW600.79 g/mol
LogP8.81
Rot. Bonds16

About [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate

[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate (PubChem CID 162700737) has the molecular formula C35H43F3O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate
PubChem CID162700737
Molecular FormulaC35H43F3O3S
Molecular Weight600.79 g/mol
Exact Mass600.29
IUPAC Name[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H43F3O3S/c1-4-26(2)20-29(28-14-8-5-9-15-28)22-34(30-16-10-6-11-17-30,31-18-12-7-13-19-31)21-27(3)33(40)41-23-32(39)24-42-25-35(36,37)38/h5-19,26-27,29,32,39H,4,20-25H2,1-3H3
InChIKeyURJTUNPOLPCLAW-UHFFFAOYSA-N
XLogP8.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate?
The IUPAC name of [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate (CID 162700737) is [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate.
What is the SMILES notation for [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate?
The canonical SMILES for [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate is CCC(C)CC(CC(CC(C)C(=O)OCC(O)CSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate?
The InChIKey is URJTUNPOLPCLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O3S/c1-4-26(2)20-29(28-14-8-5-9-15-28)22-34(30-16-10-6-11-17-30,31-18-12-7-13-19-31)21-27(3)33(40)41-23-32(39)24-42-25-35(36,37)38/h5-19,26-27,29,32,39H,4,20-25H2,1-3H3.
What are the key properties of [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate?
[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate has a molecular weight of 600.79 g/mol, XLogP of 8.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate is sourced from PubChem (CID 162700737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).