2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde

C13H8ClF3N2O5S — CID 161227512

IUPAC2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN2O4S.C2HF3O/c12-8-3-5-9(6-4-8)19(17,18)11-10(14(15)16)2-1-7-13-11;3-2(4,5)1-6/h1-7H;1H
InChIKeyUYHYSUJNXXXNDX-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.22
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde

2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde (PubChem CID 161227512) has the molecular formula C13H8ClF3N2O5S and a molecular weight of 396.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde
PubChem CID161227512
Molecular FormulaC13H8ClF3N2O5S
Molecular Weight396.73 g/mol
Exact Mass395.98
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN2O4S.C2HF3O/c12-8-3-5-9(6-4-8)19(17,18)11-10(14(15)16)2-1-7-13-11;3-2(4,5)1-6/h1-7H;1H
InChIKeyUYHYSUJNXXXNDX-UHFFFAOYSA-N
XLogP3.22
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-nitro-2-pyridinyl)benzenesulfonamide;hydrochloride
CID 134119435
2-cyclopropylsulfonyl-3-nitropyridine
CID 153380489
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
N-cyclopropyl-3-nitropyridine-2-sulfonamide
CID 71650427
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
3-nitro-2-piperidin-4-ylsulfonylpyridine
CID 71635613
1-[(3-nitro-2-pyridinyl)sulfonyl]piperazine
CID 71635629
4-[(3-nitro-2-pyridinyl)sulfonyl]butanenitrile
CID 154753078
4-chloro-N-(3-methyl-2-pyridinyl)-3-nitrobenzenesulfonamide
CID 43217809
3-(3-chlorophenyl)sulfonyl-8-nitroquinoline
CID 67313867
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
3-nitro-2-[(3S)-pyrrolidin-3-yl]sulfonylpyridine
CID 71635607

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde (CID 161227512) is 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.O=[N+]([O-])c1cccnc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde?
The InChIKey is UYHYSUJNXXXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4S.C2HF3O/c12-8-3-5-9(6-4-8)19(17,18)11-10(14(15)16)2-1-7-13-11;3-2(4,5)1-6/h1-7H;1H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde?
2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde has a molecular weight of 396.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).