2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate

C12H9F7O2S — CID 91712056

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2S/c13-10(14,11(15,16)12(17,18)19)7-21-9(20)6-22-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOTCUZCLARMDGGR-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.15
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate

2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate (PubChem CID 91712056) has the molecular formula C12H9F7O2S and a molecular weight of 350.26 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate
PubChem CID91712056
Molecular FormulaC12H9F7O2S
Molecular Weight350.26 g/mol
Exact Mass350.02
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2S/c13-10(14,11(15,16)12(17,18)19)7-21-9(20)6-22-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOTCUZCLARMDGGR-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
2-((3-Fluorophenyl)thio)acetic acid
CID 23423127
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate (CID 91712056) is 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate?
The InChIKey is OTCUZCLARMDGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2S/c13-10(14,11(15,16)12(17,18)19)7-21-9(20)6-22-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate has a molecular weight of 350.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-phenylsulfanylacetate is sourced from PubChem (CID 91712056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).