[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate

C11H7F3NO3S- — CID 174731185

IUPAC[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESN#CCC(=O)c1ccc(C(F)(F)F)cc1CS(=O)[O-]
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)8-1-2-9(10(16)3-4-15)7(5-8)6-19(17)18/h1-2,5H,3,6H2,(H,17,18)/p-1
InChIKeyDDMVEYVVOUGBGH-UHFFFAOYSA-M
MW290.24 g/mol
LogP2.18
Rot. Bonds4

About [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate

[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174731185) has the molecular formula C11H7F3NO3S- and a molecular weight of 290.24 g/mol. Its IUPAC name is [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174731185
Molecular FormulaC11H7F3NO3S-
Molecular Weight290.24 g/mol
Exact Mass290.01
IUPAC Name[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESN#CCC(=O)c1ccc(C(F)(F)F)cc1CS(=O)[O-]
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)8-1-2-9(10(16)3-4-15)7(5-8)6-19(17)18/h1-2,5H,3,6H2,(H,17,18)/p-1
InChIKeyDDMVEYVVOUGBGH-UHFFFAOYSA-M
XLogP2.18
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate (CID 174731185) is [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate is N#CCC(=O)c1ccc(C(F)(F)F)cc1CS(=O)[O-].
What is the InChIKey of [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is DDMVEYVVOUGBGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)8-1-2-9(10(16)3-4-15)7(5-8)6-19(17)18/h1-2,5H,3,6H2,(H,17,18)/p-1.
What are the key properties of [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
[2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 290.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoacetyl)-5-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174731185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).