[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid

C19H13F4NO2S — CID 174961708

IUPAC[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H13F4NO2S/c20-16-7-5-14(6-8-16)17-9-15(10-18(24-17)19(21,22)23)13-3-1-12(2-4-13)11-27(25)26/h1-10H,11H2,(H,25,26)
InChIKeyVXKOQQXPLQLFJM-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.30
Rot. Bonds4

About [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid

[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid (PubChem CID 174961708) has the molecular formula C19H13F4NO2S and a molecular weight of 395.38 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
PubChem CID174961708
Molecular FormulaC19H13F4NO2S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Name[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H13F4NO2S/c20-16-7-5-14(6-8-16)17-9-15(10-18(24-17)19(21,22)23)13-3-1-12(2-4-13)11-27(25)26/h1-10H,11H2,(H,25,26)
InChIKeyVXKOQQXPLQLFJM-UHFFFAOYSA-N
XLogP5.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid (CID 174961708) is [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid?
The InChIKey is VXKOQQXPLQLFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO2S/c20-16-7-5-14(6-8-16)17-9-15(10-18(24-17)19(21,22)23)13-3-1-12(2-4-13)11-27(25)26/h1-10H,11H2,(H,25,26).
What are the key properties of [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid?
[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid has a molecular weight of 395.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174961708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).