5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

C40H51F3O4S — CID 162700739

IUPAC5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCCCSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H51F3O4S/c1-6-30(2)25-33(32-17-10-7-11-18-32)27-39(34-19-12-8-13-20-34,35-21-14-9-15-22-35)28-38(4,26-31(3)36(44)46-5)37(45)47-23-16-24-48-29-40(41,42)43/h7-15,17-22,30-31,33H,6,16,23-29H2,1-5H3
InChIKeyWMOPXTVRNFBQLB-UHFFFAOYSA-N
MW684.90 g/mol
LogP10.41
Rot. Bonds19

About 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (PubChem CID 162700739) has the molecular formula C40H51F3O4S and a molecular weight of 684.90 g/mol. Its IUPAC name is 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
PubChem CID162700739
Molecular FormulaC40H51F3O4S
Molecular Weight684.90 g/mol
Exact Mass684.35
IUPAC Name5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCCCSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H51F3O4S/c1-6-30(2)25-33(32-17-10-7-11-18-32)27-39(34-19-12-8-13-20-34,35-21-14-9-15-22-35)28-38(4,26-31(3)36(44)46-5)37(45)47-23-16-24-48-29-40(41,42)43/h7-15,17-22,30-31,33H,6,16,23-29H2,1-5H3
InChIKeyWMOPXTVRNFBQLB-UHFFFAOYSA-N
XLogP10.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-[2,2-Dimethyl-3-oxo-3-(2,2,3,3-tetrafluoropropoxy)propyl]sulfanylethenylperoxy]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-4,6-dimethyl-6-(3-phenylpropoxycarbonyl)octanoic acid
CID 53707890
Ditert-butyl 2-(fluoromethyl)-4-tritylpentanedioate
CID 68655171
ditert-butyl (4S)-2-(1-fluoropropyl)-4-tritylpentanedioate
CID 69102019
2,2,2-Trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
CID 122594484
ethyl (6R)-3,3-dimethyl-6,8-bis[[4-(trifluoromethyl)phenyl]methylsulfanyl]octanoate
CID 134360186
methyl 2-[[methoxyiodanuidyl(dimethyl)-lambda4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate
CID 159625060
[2-Hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate
CID 162700737
1-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 162700741
[4-[3-[(4-Tert-butylphenyl)-methyl-phenyl-lambda4-sulfanyl]phenyl]-8-(2,2-difluoropropanoyloxy)octyl] 5-methyl-2-methyliodanuidylhexanoate
CID 163953903
1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate
CID 167334874
5-O-[2-hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 172481449
ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122708

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The IUPAC name of 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (CID 162700739) is 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The canonical SMILES for 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCCCSCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The InChIKey is WMOPXTVRNFBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3O4S/c1-6-30(2)25-33(32-17-10-7-11-18-32)27-39(34-19-12-8-13-20-34,35-21-14-9-15-22-35)28-38(4,26-31(3)36(44)46-5)37(45)47-23-16-24-48-29-40(41,42)43/h7-15,17-22,30-31,33H,6,16,23-29H2,1-5H3.
What are the key properties of 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate has a molecular weight of 684.90 g/mol, XLogP of 10.41, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is sourced from PubChem (CID 162700739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).