4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one

C23H20FNO6S — CID 102284536

IUPAC4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20FNO6S/c1-31-19-14-12-17(13-15-19)21(16-22(26)18-8-4-2-5-9-18)23(24,25(27)28)32(29,30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3
InChIKeyPGEKFELCWQTLSO-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.43
Rot. Bonds9

About 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one

4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one (PubChem CID 102284536) has the molecular formula C23H20FNO6S and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
PubChem CID102284536
Molecular FormulaC23H20FNO6S
Molecular Weight457.48 g/mol
Exact Mass457.10
IUPAC Name4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20FNO6S/c1-31-19-14-12-17(13-15-19)21(16-22(26)18-8-4-2-5-9-18)23(24,25(27)28)32(29,30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3
InChIKeyPGEKFELCWQTLSO-UHFFFAOYSA-N
XLogP4.43
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one
CID 102284539
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
(3S)-3-(4-methoxyphenyl)-3-[methyl(phenyl)phosphoryl]-1-phenylpropan-1-one
CID 132581632
4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
CID 13227157

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The IUPAC name of 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one (CID 102284536) is 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one is COc1ccc(C(CC(=O)c2ccccc2)C(F)([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
The InChIKey is PGEKFELCWQTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6S/c1-31-19-14-12-17(13-15-19)21(16-22(26)18-8-4-2-5-9-18)23(24,25(27)28)32(29,30)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one?
4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one has a molecular weight of 457.48 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 102284536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).