2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride

C9F13NOS4 — CID 13431197

IUPAC2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride
SMILESO=C(F)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F13NOS4/c10-5(24)23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22
InChIKeyOXFHDSKKLWVCSJ-UHFFFAOYSA-N
MW513.35 g/mol
LogP7.87
Rot. Bonds4

About 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride

2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride (PubChem CID 13431197) has the molecular formula C9F13NOS4 and a molecular weight of 513.35 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride.

Molecular Properties

Compound Name2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride
PubChem CID13431197
Molecular FormulaC9F13NOS4
Molecular Weight513.35 g/mol
Exact Mass512.87
IUPAC Name2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride
SMILESO=C(F)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F13NOS4/c10-5(24)23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22
InChIKeyOXFHDSKKLWVCSJ-UHFFFAOYSA-N
XLogP7.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride?
The IUPAC name of 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride (CID 13431197) is 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride.
What is the SMILES notation for 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride?
The canonical SMILES for 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride is O=C(F)n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride?
The InChIKey is OXFHDSKKLWVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F13NOS4/c10-5(24)23-3(27-8(17,18)19)1(25-6(11,12)13)2(26-7(14,15)16)4(23)28-9(20,21)22.
What are the key properties of 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride?
2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride has a molecular weight of 513.35 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride is sourced from PubChem (CID 13431197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).