(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate

C11H8F3NO5S — CID 174895280

IUPAC(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate
SMILESCc1c(S(=O)(=O)ON2C(=O)CCC2=O)cc(F)c(F)c1F
InChIInChI=1S/C11H8F3NO5S/c1-5-7(4-6(12)11(14)10(5)13)21(18,19)20-15-8(16)2-3-9(15)17/h4H,2-3H2,1H3
InChIKeyOLFZVEKFHKDXJO-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.18
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate (PubChem CID 174895280) has the molecular formula C11H8F3NO5S and a molecular weight of 323.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate
PubChem CID174895280
Molecular FormulaC11H8F3NO5S
Molecular Weight323.25 g/mol
Exact Mass323.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate
SMILESCc1c(S(=O)(=O)ON2C(=O)CCC2=O)cc(F)c(F)c1F
InChIInChI=1S/C11H8F3NO5S/c1-5-7(4-6(12)11(14)10(5)13)21(18,19)20-15-8(16)2-3-9(15)17/h4H,2-3H2,1H3
InChIKeyOLFZVEKFHKDXJO-UHFFFAOYSA-N
XLogP1.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate (CID 174895280) is (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate is Cc1c(S(=O)(=O)ON2C(=O)CCC2=O)cc(F)c(F)c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate?
The InChIKey is OLFZVEKFHKDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO5S/c1-5-7(4-6(12)11(14)10(5)13)21(18,19)20-15-8(16)2-3-9(15)17/h4H,2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate has a molecular weight of 323.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3,4,5-trifluoro-2-methylbenzenesulfonate is sourced from PubChem (CID 174895280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).