[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid

C19H14F3NO5S — CID 174731412

IUPAC[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESN#CC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1CS(=O)O
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)14-6-7-15(13(8-14)11-29(26)27)17(24)16(9-23)18(25)28-10-12-4-2-1-3-5-12/h1-8,16H,10-11H2,(H,26,27)
InChIKeyINSJNCFHUWAQBD-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.49
Rot. Bonds7

About [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid

[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 174731412) has the molecular formula C19H14F3NO5S and a molecular weight of 425.38 g/mol. Its IUPAC name is [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID174731412
Molecular FormulaC19H14F3NO5S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESN#CC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1CS(=O)O
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)14-6-7-15(13(8-14)11-29(26)27)17(24)16(9-23)18(25)28-10-12-4-2-1-3-5-12/h1-8,16H,10-11H2,(H,26,27)
InChIKeyINSJNCFHUWAQBD-UHFFFAOYSA-N
XLogP3.49
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146009826
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174731185
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316023
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid (CID 174731412) is [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid is N#CC(C(=O)OCc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1CS(=O)O.
What is the InChIKey of [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
The InChIKey is INSJNCFHUWAQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S/c20-19(21,22)14-6-7-15(13(8-14)11-29(26)27)17(24)16(9-23)18(25)28-10-12-4-2-1-3-5-12/h1-8,16H,10-11H2,(H,26,27).
What are the key properties of [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 425.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-3-oxo-3-phenylmethoxypropanoyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174731412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).