ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate

C17H16F2O2S — CID 102444908

IUPACethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(F)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyLKOTVXQKOBUEQF-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate

ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate (PubChem CID 102444908) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate
PubChem CID102444908
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Nameethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(F)(F)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyLKOTVXQKOBUEQF-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
methyl (E)-3-methoxy-2-[2-[(E)-3-[2-(trifluoromethyl)phenyl]sulfanylprop-1-enyl]phenyl]prop-2-enoate
CID 10573490
methyl (E)-3-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]prop-2-enoate
CID 10809915
methyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70682308
propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70684392
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70694890
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate (CID 102444908) is ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate is CCOC(=O)C(F)(F)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is LKOTVXQKOBUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)15(13-9-5-3-6-10-13)22-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate?
ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 322.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 102444908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).