(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate

C17H14FNO5S — CID 14570037

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2
InChIKeyFRGJIBCZMCBUEU-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.06
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate (PubChem CID 14570037) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate
PubChem CID14570037
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2
InChIKeyFRGJIBCZMCBUEU-UHFFFAOYSA-N
XLogP2.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 4-phenylbenzenesulfonate
CID 21715540
3-Benzyl-N-(methanesulfonyloxy)succinimide
CID 129431
(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
CID 10474368
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate
CID 14570035
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) 4-bromobenzenesulfonate
CID 14570036
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 14570038
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) 3-(trifluoromethyl)benzenesulfonate
CID 14570039
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate
CID 14570040
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
CID 14570041
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
CID 14570042
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
CID 14570043
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
CID 14570044

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate (CID 14570037) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate?
The InChIKey is FRGJIBCZMCBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5S/c18-14-6-8-15(9-7-14)25(22,23)24-19-16(20)11-13(17(19)21)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate has a molecular weight of 363.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 14570037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).