(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

C13H9F4NO5S — CID 89130513

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCC1=C(C)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(C)c(F)c2F)C1=O
InChIInChI=1S/C13H9F4NO5S/c1-4-5(2)13(20)18(12(4)19)23-24(21,22)11-9(16)7(14)6(3)8(15)10(11)17/h1-3H3
InChIKeyIWDDBVHFEQHIGG-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.88
Rot. Bonds3

About (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate

(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (PubChem CID 89130513) has the molecular formula C13H9F4NO5S and a molecular weight of 367.28 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
PubChem CID89130513
Molecular FormulaC13H9F4NO5S
Molecular Weight367.28 g/mol
Exact Mass367.01
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
SMILESCC1=C(C)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(C)c(F)c2F)C1=O
InChIInChI=1S/C13H9F4NO5S/c1-4-5(2)13(20)18(12(4)19)23-24(21,22)11-9(16)7(14)6(3)8(15)10(11)17/h1-3H3
InChIKeyIWDDBVHFEQHIGG-UHFFFAOYSA-N
XLogP1.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate (CID 89130513) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is CC1=C(C)C(=O)N(OS(=O)(=O)c2c(F)c(F)c(C)c(F)c2F)C1=O.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
The InChIKey is IWDDBVHFEQHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO5S/c1-4-5(2)13(20)18(12(4)19)23-24(21,22)11-9(16)7(14)6(3)8(15)10(11)17/h1-3H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate has a molecular weight of 367.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate is sourced from PubChem (CID 89130513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).