1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole

C9ClF14NS5 — CID 13155886

IUPAC1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)Cl)c1SC(F)(F)F
InChIInChI=1S/C9ClF14NS5/c10-5(11,12)30-25-3(28-8(19,20)21)1(26-6(13,14)15)2(27-7(16,17)18)4(25)29-9(22,23)24
InChIKeyUUKYGKLRLWKLFX-UHFFFAOYSA-N
MW583.87 g/mol
LogP9.22
Rot. Bonds6

About 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole

1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole (PubChem CID 13155886) has the molecular formula C9ClF14NS5 and a molecular weight of 583.87 g/mol. Its IUPAC name is 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole.

Molecular Properties

Compound Name1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
PubChem CID13155886
Molecular FormulaC9ClF14NS5
Molecular Weight583.87 g/mol
Exact Mass582.81
IUPAC Name1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
SMILESFC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)Cl)c1SC(F)(F)F
InChIInChI=1S/C9ClF14NS5/c10-5(11,12)30-25-3(28-8(19,20)21)1(26-6(13,14)15)2(27-7(16,17)18)4(25)29-9(22,23)24
InChIKeyUUKYGKLRLWKLFX-UHFFFAOYSA-N
XLogP9.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The IUPAC name of 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole (CID 13155886) is 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole.
What is the SMILES notation for 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The canonical SMILES for 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole is FC(F)(F)Sc1c(SC(F)(F)F)c(SC(F)(F)F)n(SC(F)(F)Cl)c1SC(F)(F)F.
What is the InChIKey of 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The InChIKey is UUKYGKLRLWKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9ClF14NS5/c10-5(11,12)30-25-3(28-8(19,20)21)1(26-6(13,14)15)2(27-7(16,17)18)4(25)29-9(22,23)24.
What are the key properties of 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole has a molecular weight of 583.87 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole is sourced from PubChem (CID 13155886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).