2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one

C16H15NO5S — CID 10854095

IUPAC2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
SMILESCCC(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO5S/c1-2-15(23(21,22)14-6-4-3-5-7-14)16(18)12-8-10-13(11-9-12)17(19)20/h3-11,15H,2H2,1H3
InChIKeyIOONCBJPCGKZLN-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.03
Rot. Bonds6

About 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one

2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one (PubChem CID 10854095) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
PubChem CID10854095
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
SMILESCCC(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO5S/c1-2-15(23(21,22)14-6-4-3-5-7-14)16(18)12-8-10-13(11-9-12)17(19)20/h3-11,15H,2H2,1H3
InChIKeyIOONCBJPCGKZLN-UHFFFAOYSA-N
XLogP3.03
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
[(Z)-3-(benzenesulfonyl)-1-nitropent-1-en-2-yl]benzene
CID 134984524
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one (CID 10854095) is 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one is CCC(C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one?
The InChIKey is IOONCBJPCGKZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-2-15(23(21,22)14-6-4-3-5-7-14)16(18)12-8-10-13(11-9-12)17(19)20/h3-11,15H,2H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one?
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one has a molecular weight of 333.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 10854095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).