fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid

C4H3F4N3O2S — CID 130420918

IUPACfluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
SMILESO=S(O)C(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H3F4N3O2S/c5-3(14(12)13)1-2(4(6,7)8)10-11-9-1/h3H,(H,12,13)(H,9,10,11)
InChIKeyULIGDYRUHCNCDN-UHFFFAOYSA-N
MW233.15 g/mol
LogP1.01
Rot. Bonds2

About fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid

fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (PubChem CID 130420918) has the molecular formula C4H3F4N3O2S and a molecular weight of 233.15 g/mol. Its IUPAC name is fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Namefluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
PubChem CID130420918
Molecular FormulaC4H3F4N3O2S
Molecular Weight233.15 g/mol
Exact Mass232.99
IUPAC Namefluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
SMILESO=S(O)C(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H3F4N3O2S/c5-3(14(12)13)1-2(4(6,7)8)10-11-9-1/h3H,(H,12,13)(H,9,10,11)
InChIKeyULIGDYRUHCNCDN-UHFFFAOYSA-N
XLogP1.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The IUPAC name of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (CID 130420918) is fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.
What is the SMILES notation for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The canonical SMILES for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is O=S(O)C(F)c1n[nH]nc1C(F)(F)F.
What is the InChIKey of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The InChIKey is ULIGDYRUHCNCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F4N3O2S/c5-3(14(12)13)1-2(4(6,7)8)10-11-9-1/h3H,(H,12,13)(H,9,10,11).
What are the key properties of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid has a molecular weight of 233.15 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 130420918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).