3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one

C17H15NO6S — CID 131632886

IUPAC3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESCCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-2-24-12-16(17(19)13-8-4-3-5-9-13)25(22,23)15-11-7-6-10-14(15)18(20)21/h3-12H,2H2,1H3
InChIKeyQZBODYXURJJURS-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.13
Rot. Bonds7

About 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one

3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one (PubChem CID 131632886) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one
PubChem CID131632886
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESCCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-2-24-12-16(17(19)13-8-4-3-5-9-13)25(22,23)15-11-7-6-10-14(15)18(20)21/h3-12H,2H2,1H3
InChIKeyQZBODYXURJJURS-UHFFFAOYSA-N
XLogP3.13
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one (CID 131632886) is 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one is CCOC=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one?
The InChIKey is QZBODYXURJJURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-2-24-12-16(17(19)13-8-4-3-5-9-13)25(22,23)15-11-7-6-10-14(15)18(20)21/h3-12H,2H2,1H3.
What are the key properties of 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one?
3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one has a molecular weight of 361.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(2-nitrophenyl)sulfonyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 131632886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).