5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride

C5H2ClF6N3O3S — CID 89351857

IUPAC5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C(F)(OC(F)F)C(F)(F)F)n1
InChIInChI=1S/C5H2ClF6N3O3S/c6-19(16,17)3-13-1(14-15-3)4(9,5(10,11)12)18-2(7)8/h2H,(H,13,14,15)
InChIKeyMNXSMMMOPLRXTJ-UHFFFAOYSA-N
MW333.60 g/mol
LogP1.66
Rot. Bonds4

About 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride

5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 89351857) has the molecular formula C5H2ClF6N3O3S and a molecular weight of 333.60 g/mol. Its IUPAC name is 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID89351857
Molecular FormulaC5H2ClF6N3O3S
Molecular Weight333.60 g/mol
Exact Mass332.94
IUPAC Name5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(C(F)(OC(F)F)C(F)(F)F)n1
InChIInChI=1S/C5H2ClF6N3O3S/c6-19(16,17)3-13-1(14-15-3)4(9,5(10,11)12)18-2(7)8/h2H,(H,13,14,15)
InChIKeyMNXSMMMOPLRXTJ-UHFFFAOYSA-N
XLogP1.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride (CID 89351857) is 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(C(F)(OC(F)F)C(F)(F)F)n1.
What is the InChIKey of 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is MNXSMMMOPLRXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF6N3O3S/c6-19(16,17)3-13-1(14-15-3)4(9,5(10,11)12)18-2(7)8/h2H,(H,13,14,15).
What are the key properties of 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 333.60 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethoxy)-1,2,2,2-tetrafluoroethyl]-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 89351857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).