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

C4H2F4N3O2S- — CID 130420917

IUPACfluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
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)/p-1
InChIKeyULIGDYRUHCNCDN-UHFFFAOYSA-M
MW232.14 g/mol
LogP0.67
Rot. Bonds2

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

fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (PubChem CID 130420917) has the molecular formula C4H2F4N3O2S- and a molecular weight of 232.14 g/mol. Its IUPAC name is fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.

Molecular Properties

Compound Namefluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
PubChem CID130420917
Molecular FormulaC4H2F4N3O2S-
Molecular Weight232.14 g/mol
Exact Mass231.98
IUPAC Namefluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
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)/p-1
InChIKeyULIGDYRUHCNCDN-UHFFFAOYSA-M
XLogP0.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The IUPAC name of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (CID 130420917) is fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.
What is the SMILES notation for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The canonical SMILES for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is O=S([O-])C(F)c1n[nH]nc1C(F)(F)F.
What is the InChIKey of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The InChIKey is ULIGDYRUHCNCDN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate has a molecular weight of 232.14 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is sourced from PubChem (CID 130420917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).