methyl 2,2-difluoropropanoate;triphenylsulfanium

C22H21F2O2S+ — CID 161483852

IUPACmethyl 2,2-difluoropropanoate;triphenylsulfanium
SMILESCOC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(5,6)3(7)8-2/h1-15H;1-2H3/q+1;
InChIKeyWESJBYHJQBRGHC-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.60
Rot. Bonds4

About methyl 2,2-difluoropropanoate;triphenylsulfanium

methyl 2,2-difluoropropanoate;triphenylsulfanium (PubChem CID 161483852) has the molecular formula C22H21F2O2S+ and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl 2,2-difluoropropanoate;triphenylsulfanium.

Molecular Properties

Compound Namemethyl 2,2-difluoropropanoate;triphenylsulfanium
PubChem CID161483852
Molecular FormulaC22H21F2O2S+
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Namemethyl 2,2-difluoropropanoate;triphenylsulfanium
SMILESCOC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C4H6F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(5,6)3(7)8-2/h1-15H;1-2H3/q+1;
InChIKeyWESJBYHJQBRGHC-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Diphenyl-(2,2,2-trifluoroacetyl)oxysulfanium
CID 140825239
Methyl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152844
Methyl 2-(trifluoromethylsulfanyl)-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 168350826
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
Methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
CID 23273029
(Triphenyl-lambda4-sulfanyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 12993892
Sulfonium, triphenyl-, acetate
CID 21909494
Diphenyl-(4-phenylsulfanylphenyl)sulfanium;2,2,2-trifluoroacetate
CID 21910101
2,2,2-Trifluoroacetate;triphenylsulfanium
CID 21910134
2,2,3,3,4,4,5,5,5-Nonafluoropentanoate;triphenylsulfanium
CID 22326100
Triphenylsulfonium heptafluorobutanoate
CID 22328343

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoropropanoate;triphenylsulfanium?
The IUPAC name of methyl 2,2-difluoropropanoate;triphenylsulfanium (CID 161483852) is methyl 2,2-difluoropropanoate;triphenylsulfanium.
What is the SMILES notation for methyl 2,2-difluoropropanoate;triphenylsulfanium?
The canonical SMILES for methyl 2,2-difluoropropanoate;triphenylsulfanium is COC(=O)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 2,2-difluoropropanoate;triphenylsulfanium?
The InChIKey is WESJBYHJQBRGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C4H6F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(5,6)3(7)8-2/h1-15H;1-2H3/q+1;.
What are the key properties of methyl 2,2-difluoropropanoate;triphenylsulfanium?
methyl 2,2-difluoropropanoate;triphenylsulfanium has a molecular weight of 387.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoropropanoate;triphenylsulfanium is sourced from PubChem (CID 161483852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).