2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one

C21H17NO5S — CID 16736490

IUPAC2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c23-21(17-11-13-18(14-12-17)22(24)25)20(15-16-7-3-1-4-8-16)28(26,27)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyYRTABAIHXKKSSF-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.86
Rot. Bonds7

About 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one

2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one (PubChem CID 16736490) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one
PubChem CID16736490
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO5S/c23-21(17-11-13-18(14-12-17)22(24)25)20(15-16-7-3-1-4-8-16)28(26,27)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyYRTABAIHXKKSSF-UHFFFAOYSA-N
XLogP3.86
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one (CID 16736490) is 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one is O=C(c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one?
The InChIKey is YRTABAIHXKKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-21(17-11-13-18(14-12-17)22(24)25)20(15-16-7-3-1-4-8-16)28(26,27)19-9-5-2-6-10-19/h1-14,20H,15H2.
What are the key properties of 2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one?
2-(benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one has a molecular weight of 395.44 g/mol, XLogP of 3.86, 7 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)-3-phenylpropan-1-one is sourced from PubChem (CID 16736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).