5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride

C7H4F9N3O3S — CID 58361895

IUPAC5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(F)(F)C(F)(F)OC(F)(c1nc(S(=O)(=O)F)n[nH]1)C(F)(F)F
InChIInChI=1S/C7H4F9N3O3S/c1-4(8,9)7(14,15)22-5(10,6(11,12)13)2-17-3(19-18-2)23(16,20)21/h1H3,(H,17,18,19)
InChIKeyIQNNUUMFVZSHND-UHFFFAOYSA-N
MW381.18 g/mol
LogP2.41
Rot. Bonds5

About 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride

5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 58361895) has the molecular formula C7H4F9N3O3S and a molecular weight of 381.18 g/mol. Its IUPAC name is 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID58361895
Molecular FormulaC7H4F9N3O3S
Molecular Weight381.18 g/mol
Exact Mass380.98
IUPAC Name5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(F)(F)C(F)(F)OC(F)(c1nc(S(=O)(=O)F)n[nH]1)C(F)(F)F
InChIInChI=1S/C7H4F9N3O3S/c1-4(8,9)7(14,15)22-5(10,6(11,12)13)2-17-3(19-18-2)23(16,20)21/h1H3,(H,17,18,19)
InChIKeyIQNNUUMFVZSHND-UHFFFAOYSA-N
XLogP2.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride (CID 58361895) is 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride is CC(F)(F)C(F)(F)OC(F)(c1nc(S(=O)(=O)F)n[nH]1)C(F)(F)F.
What is the InChIKey of 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is IQNNUUMFVZSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F9N3O3S/c1-4(8,9)7(14,15)22-5(10,6(11,12)13)2-17-3(19-18-2)23(16,20)21/h1H3,(H,17,18,19).
What are the key properties of 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride?
5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 381.18 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 58361895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).