[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate

C16H13ClFNO4S — CID 26542625

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
SMILESO=C1CCCN1c1ccc(OS(=O)(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFNO4S/c17-11-3-8-15(14(18)10-11)24(21,22)23-13-6-4-12(5-7-13)19-9-1-2-16(19)20/h3-8,10H,1-2,9H2
InChIKeyZKVPXMMMQBIDGR-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.37
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate

[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate (PubChem CID 26542625) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
PubChem CID26542625
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
SMILESO=C1CCCN1c1ccc(OS(=O)(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFNO4S/c17-11-3-8-15(14(18)10-11)24(21,22)23-13-6-4-12(5-7-13)19-9-1-2-16(19)20/h3-8,10H,1-2,9H2
InChIKeyZKVPXMMMQBIDGR-UHFFFAOYSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
CID 26542603
naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769070
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[(3,4-difluorophenyl)methoxy]phenyl]pyrrolidin-2-one
CID 141084193
4-chloro-2-fluoro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589680
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 167376306
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
1-[4-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]pyrrolidin-2-one
CID 26053591
2-(4-chloro-2-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 56921121

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate (CID 26542625) is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate is O=C1CCCN1c1ccc(OS(=O)(=O)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate?
The InChIKey is ZKVPXMMMQBIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c17-11-3-8-15(14(18)10-11)24(21,22)23-13-6-4-12(5-7-13)19-9-1-2-16(19)20/h3-8,10H,1-2,9H2.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate has a molecular weight of 369.80 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate is sourced from PubChem (CID 26542625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).