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

C9Cl2F13NS5 — CID 13155887

IUPAC1-[dichloro(fluoro)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)(Cl)Cl)c1SC(F)(F)F
InChIInChI=1S/C9Cl2F13NS5/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
InChIKeyCOTNLFBAKGZCLC-UHFFFAOYSA-N
MW600.32 g/mol
LogP9.49
Rot. Bonds6

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

1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole (PubChem CID 13155887) has the molecular formula C9Cl2F13NS5 and a molecular weight of 600.32 g/mol. Its IUPAC name is 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole.

Molecular Properties

Compound Name1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
PubChem CID13155887
Molecular FormulaC9Cl2F13NS5
Molecular Weight600.32 g/mol
Exact Mass598.78
IUPAC Name1-[dichloro(fluoro)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)(Cl)Cl)c1SC(F)(F)F
InChIInChI=1S/C9Cl2F13NS5/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
InChIKeyCOTNLFBAKGZCLC-UHFFFAOYSA-N
XLogP9.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.32
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole, 2,3,4,5-tetrakis[(trifluoromethyl)thio]-
CID 633943
1-Chloro-2,3,4,5-tetrakis(tri-fluoromethylsulfanyl)pyrrol
CID 13529509
2,2,2-Trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone
CID 13268859
Silver 2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-ide
CID 12508335
1,1'-Sulfanediylbis{2,3,4,5-tetrakis[(trifluoromethyl)sulfanyl]-1H-pyrrole}
CID 13155882
1,1'-Disulfanediylbis{2,3,4,5-tetrakis[(trifluoromethyl)sulfanyl]-1H-pyrrole}
CID 13155883
1,2,3,4,5-Pentakis[(trifluoromethyl)sulfanyl]-1H-pyrrole
CID 13155885
1-[Chloro(difluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
CID 13155886
1-(Trichloromethylsulfanyl)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole
CID 13155888
S-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl] chloromethanethioate
CID 13155890
N-(oxomethylidene)-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole-1-sulfonamide
CID 13268864
2,3,4,5-Tetrakis(trifluoromethylsulfanyl)pyrrole-1-carbonyl fluoride
CID 13431197

Frequently Asked Questions

What is the IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole (CID 13155887) is 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole.
What is the SMILES notation for 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The canonical SMILES for 1-[dichloro(fluoro)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)(Cl)Cl)c1SC(F)(F)F.
What is the InChIKey of 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
The InChIKey is COTNLFBAKGZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl2F13NS5/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-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole?
1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole has a molecular weight of 600.32 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro(fluoro)methyl]sulfanyl-2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrole is sourced from PubChem (CID 13155887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).