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

C4H2F5N3O2S — CID 130420916

IUPACdifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
SMILESO=S(O)C(F)(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12)
InChIKeyAFBCZKZSOBZJEI-UHFFFAOYSA-N
MW251.14 g/mol
LogP1.09
Rot. Bonds2

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

difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (PubChem CID 130420916) has the molecular formula C4H2F5N3O2S and a molecular weight of 251.14 g/mol. Its IUPAC name is difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Namedifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
PubChem CID130420916
Molecular FormulaC4H2F5N3O2S
Molecular Weight251.14 g/mol
Exact Mass250.98
IUPAC Namedifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
SMILESO=S(O)C(F)(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12)
InChIKeyAFBCZKZSOBZJEI-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 51.09
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 difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The IUPAC name of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (CID 130420916) is difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.
What is the SMILES notation for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The canonical SMILES for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is O=S(O)C(F)(F)c1n[nH]nc1C(F)(F)F.
What is the InChIKey of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The InChIKey is AFBCZKZSOBZJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12).
What are the key properties of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid has a molecular weight of 251.14 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 130420916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).