1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C10H8ClFN2O6S — CID 168715942

IUPAC1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H8ClFN2O6S/c11-5-1-7(10(16)8(2-5)14(17)18)13-4-6(3-9(13)15)21(12,19)20/h1-2,6,16H,3-4H2
InChIKeyLXNVNUBPIGTSEM-UHFFFAOYSA-N
MW338.70 g/mol
LogP1.36
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715942) has the molecular formula C10H8ClFN2O6S and a molecular weight of 338.70 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715942
Molecular FormulaC10H8ClFN2O6S
Molecular Weight338.70 g/mol
Exact Mass337.98
IUPAC Name1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H8ClFN2O6S/c11-5-1-7(10(16)8(2-5)14(17)18)13-4-6(3-9(13)15)21(12,19)20/h1-2,6,16H,3-4H2
InChIKeyLXNVNUBPIGTSEM-UHFFFAOYSA-N
XLogP1.36
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 51.36
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

1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715273
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716069
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715280
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(4-bromo-3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715571
1-(2-bromo-5-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715944
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715355
1-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715941
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715942) is 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LXNVNUBPIGTSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O6S/c11-5-1-7(10(16)8(2-5)14(17)18)13-4-6(3-9(13)15)21(12,19)20/h1-2,6,16H,3-4H2.
What are the key properties of 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 338.70 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).