1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole

C9F15NS5 — CID 13155885

IUPAC1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F15NS5/c10-5(11,12)26-1-2(27-6(13,14)15)4(29-8(19,20)21)25(30-9(22,23)24)3(1)28-7(16,17)18
InChIKeySPHXGWKWHIAJOW-UHFFFAOYSA-N
MW567.41 g/mol
LogP8.95
Rot. Bonds5

About 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole

1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole (PubChem CID 13155885) has the molecular formula C9F15NS5 and a molecular weight of 567.41 g/mol. Its IUPAC name is 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole.

Molecular Properties

Compound Name1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole
PubChem CID13155885
Molecular FormulaC9F15NS5
Molecular Weight567.41 g/mol
Exact Mass566.84
IUPAC Name1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C9F15NS5/c10-5(11,12)26-1-2(27-6(13,14)15)4(29-8(19,20)21)25(30-9(22,23)24)3(1)28-7(16,17)18
InChIKeySPHXGWKWHIAJOW-UHFFFAOYSA-N
XLogP8.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.41
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole?
The IUPAC name of 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole (CID 13155885) is 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole.
What is the SMILES notation for 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole?
The canonical SMILES for 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole is FC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole?
The InChIKey is SPHXGWKWHIAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F15NS5/c10-5(11,12)26-1-2(27-6(13,14)15)4(29-8(19,20)21)25(30-9(22,23)24)3(1)28-7(16,17)18.
What are the key properties of 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole?
1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole has a molecular weight of 567.41 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentakis(trifluoromethylsulfanyl)pyrrole is sourced from PubChem (CID 13155885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).