[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H11FN2O6S — CID 168677044

IUPAC[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6S/c12-21(19,20)6-7-3-11(16)13(5-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2
InChIKeyCTZIVOFYHHMEGJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.95
Rot. Bonds4

About [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677044) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677044
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6S/c12-21(19,20)6-7-3-11(16)13(5-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2
InChIKeyCTZIVOFYHHMEGJ-UHFFFAOYSA-N
XLogP0.95
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677044) is [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is CTZIVOFYHHMEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c12-21(19,20)6-7-3-11(16)13(5-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2.
What are the key properties of [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 318.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).