[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate

C12H14F3O5PS — CID 134930136

IUPAC[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
SMILESCOP(=O)(OC)C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C12H14F3O5PS/c1-8-4-6-9(7-5-8)22-11(21(17,18-2)19-3)20-10(16)12(13,14)15/h4-7,11H,1-3H3
InChIKeyXIQKQEWBPHDKFX-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.96
Rot. Bonds6

About [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate

[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate (PubChem CID 134930136) has the molecular formula C12H14F3O5PS and a molecular weight of 358.27 g/mol. Its IUPAC name is [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
PubChem CID134930136
Molecular FormulaC12H14F3O5PS
Molecular Weight358.27 g/mol
Exact Mass358.03
IUPAC Name[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
SMILESCOP(=O)(OC)C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C12H14F3O5PS/c1-8-4-6-9(7-5-8)22-11(21(17,18-2)19-3)20-10(16)12(13,14)15/h4-7,11H,1-3H3
InChIKeyXIQKQEWBPHDKFX-UHFFFAOYSA-N
XLogP3.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-ynoate
CID 124177921
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
(4-Methylphenyl)sulfanylmethyl acetate
CID 23550184
Difluoro-p-tolylsulfanyl-acetic acid ethyl ester
CID 10514554
1-[Bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene
CID 20814944
1-(Diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 53712658
2-Methyl-2-(4-trifluoromethyl-phenylsulfanyl)-propionic acid ethyl ester
CID 58198495
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 58198653
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
CID 59609961
[4-(1,1-Difluoroethyl)phenylsulfanyl]acetic acid methyl ester
CID 60167293

Frequently Asked Questions

What is the IUPAC name of [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate (CID 134930136) is [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate is COP(=O)(OC)C(OC(=O)C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
The InChIKey is XIQKQEWBPHDKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3O5PS/c1-8-4-6-9(7-5-8)22-11(21(17,18-2)19-3)20-10(16)12(13,14)15/h4-7,11H,1-3H3.
What are the key properties of [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate?
[dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate has a molecular weight of 358.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethoxyphosphoryl-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134930136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).