2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium

C11H7ClN2O5S — CID 2774667

IUPAC2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c1
InChIInChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H
InChIKeyCWTLKYCMNTVRJN-UHFFFAOYSA-N
MW314.71 g/mol
LogP1.71
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium

2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium (PubChem CID 2774667) has the molecular formula C11H7ClN2O5S and a molecular weight of 314.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium
PubChem CID2774667
Molecular FormulaC11H7ClN2O5S
Molecular Weight314.71 g/mol
Exact Mass313.98
IUPAC Name2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c1
InChIInChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H
InChIKeyCWTLKYCMNTVRJN-UHFFFAOYSA-N
XLogP1.71
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-((2-Chloro-6-fluorobenzyl)sulfanyl)-5-nitropyridine
CID 588851
5-Nitro-2-{[3-(trifluoromethyl)phenyl]sulfonyl}pyridine
CID 901998
2-[(4-Chlorophenyl)thio]-3-nitropyridine
CID 2774370
4-Methylphenyl 3-nitro-2-pyridinyl sulfone
CID 1491276
3-Nitro-2-pyridyl phenyl sulfone
CID 371687
4-Methylphenyl 5-nitro-2-pyridinyl sulfone
CID 1472329
5-Nitro-2-(phenylsulfonyl)pyridine
CID 1477595
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-((4-Chlorophenyl)sulfonyl)pyridine
CID 699459
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329
2-[(4-Chloro-2-nitrophenyl)thio]pyridine
CID 2804210
4-(4-Chloro-2-nitrophenyl)sulfanylpyridine
CID 101886683

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium (CID 2774667) is 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)[n+]([O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium?
The InChIKey is CWTLKYCMNTVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium?
2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium has a molecular weight of 314.71 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-5-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 2774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).