4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate

C14H14NO4S- — CID 142075603

IUPAC4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate
SMILESC=CN1CCC(C(=O)Cc2ccc(S(=O)[O-])cc2)C1=O
InChIInChI=1S/C14H15NO4S/c1-2-15-8-7-12(14(15)17)13(16)9-10-3-5-11(6-4-10)20(18)19/h2-6,12H,1,7-9H2,(H,18,19)/p-1
InChIKeyQSKRNVBPMZHNHB-UHFFFAOYSA-M
MW292.34 g/mol
LogP1.03
Rot. Bonds5

About 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate

4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate (PubChem CID 142075603) has the molecular formula C14H14NO4S- and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate.

Molecular Properties

Compound Name4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate
PubChem CID142075603
Molecular FormulaC14H14NO4S-
Molecular Weight292.34 g/mol
Exact Mass292.06
IUPAC Name4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate
SMILESC=CN1CCC(C(=O)Cc2ccc(S(=O)[O-])cc2)C1=O
InChIInChI=1S/C14H15NO4S/c1-2-15-8-7-12(14(15)17)13(16)9-10-3-5-11(6-4-10)20(18)19/h2-6,12H,1,7-9H2,(H,18,19)/p-1
InChIKeyQSKRNVBPMZHNHB-UHFFFAOYSA-M
XLogP1.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate?
The IUPAC name of 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate (CID 142075603) is 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate.
What is the SMILES notation for 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate?
The canonical SMILES for 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate is C=CN1CCC(C(=O)Cc2ccc(S(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate?
The InChIKey is QSKRNVBPMZHNHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO4S/c1-2-15-8-7-12(14(15)17)13(16)9-10-3-5-11(6-4-10)20(18)19/h2-6,12H,1,7-9H2,(H,18,19)/p-1.
What are the key properties of 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate?
4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate has a molecular weight of 292.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-oxoethyl]benzenesulfinate is sourced from PubChem (CID 142075603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).