2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone

C10Cl3F12NOS4 — CID 13268859

IUPAC2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone
SMILESO=C(n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C10Cl3F12NOS4/c11-6(12,13)5(27)26-3(30-9(20,21)22)1(28-7(14,15)16)2(29-8(17,18)19)4(26)31-10(23,24)25
InChIKeyUULRUGUJFXIPBK-UHFFFAOYSA-N
MW612.72 g/mol
LogP8.95
Rot. Bonds4

About 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone

2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone (PubChem CID 13268859) has the molecular formula C10Cl3F12NOS4 and a molecular weight of 612.72 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone
PubChem CID13268859
Molecular FormulaC10Cl3F12NOS4
Molecular Weight612.72 g/mol
Exact Mass610.77
IUPAC Name2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone
SMILESO=C(n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C10Cl3F12NOS4/c11-6(12,13)5(27)26-3(30-9(20,21)22)1(28-7(14,15)16)2(29-8(17,18)19)4(26)31-10(23,24)25
InChIKeyUULRUGUJFXIPBK-UHFFFAOYSA-N
XLogP8.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 58.95
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 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone (CID 13268859) is 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone is O=C(n1c(SC(F)(F)F)c(SC(F)(F)F)c(SC(F)(F)F)c1SC(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone?
The InChIKey is UULRUGUJFXIPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10Cl3F12NOS4/c11-6(12,13)5(27)26-3(30-9(20,21)22)1(28-7(14,15)16)2(29-8(17,18)19)4(26)31-10(23,24)25.
What are the key properties of 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone?
2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone has a molecular weight of 612.72 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[2,3,4,5-tetrakis(trifluoromethylsulfanyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 13268859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).