1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione

C13H6F7NO2S — CID 2331061

IUPAC1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H6F7NO2S/c14-11(15,12(16,17)18)13(19,20)24-8-3-1-2-7(6-8)21-9(22)4-5-10(21)23/h1-6H
InChIKeyRVNLOLJBIPDVSX-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.00
Rot. Bonds4

About 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione

1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione (PubChem CID 2331061) has the molecular formula C13H6F7NO2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione
PubChem CID2331061
Molecular FormulaC13H6F7NO2S
Molecular Weight373.25 g/mol
Exact Mass373.00
IUPAC Name1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H6F7NO2S/c14-11(15,12(16,17)18)13(19,20)24-8-3-1-2-7(6-8)21-9(22)4-5-10(21)23/h1-6H
InChIKeyRVNLOLJBIPDVSX-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylthio)phenyl]-1H-pyrrole-2,5-dione
CID 708768
N-(3-Trifluoromethylsulfanyl-phenyl)-acetamide
CID 606197
3-Methyl-1-(3-methylsulfanylphenyl)pyrrole-2,5-dione
CID 2731224
1-(2-Phenylsulfanyl-phenyl)-pyrrole-2,5-dione
CID 2392352
1-[2-(Trifluoromethylsulfanyl)phenyl]pyrrole-2,5-dione
CID 681579
1-[3-(Methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 304757
3-Pyrazolin-5-one, 2,3-dimethyl-1-(m-(difluoromethylthio)phenyl)-
CID 3046481
1-{4-[(difluoromethyl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 880043
2,2,2-Trifluoro-N-(3-(methylthio)phenyl)acetamide
CID 21740130
1-(4-Methylsulfanylphenyl)pyrrole-2,5-dione
CID 2731204
N-(3-methylsulfanylphenyl)-N-(trifluoromethyl)carbamoyl fluoride
CID 176438367
3-(Benzenesulfinyl)-1-phenylpyrrole-2,5-dione
CID 11109260

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione (CID 2331061) is 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione?
The InChIKey is RVNLOLJBIPDVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F7NO2S/c14-11(15,12(16,17)18)13(19,20)24-8-3-1-2-7(6-8)21-9(22)4-5-10(21)23/h1-6H.
What are the key properties of 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione?
1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione has a molecular weight of 373.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 2331061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).