1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone

C16H15NO6S — CID 974038

IUPAC1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-11-3-6-13(7-4-11)24(21,22)10-15(18)12-5-8-16(23-2)14(9-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyHHENWXDOPOYXHS-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.57
Rot. Bonds6

About 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone

1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 974038) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID974038
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6S/c1-11-3-6-13(7-4-11)24(21,22)10-15(18)12-5-8-16(23-2)14(9-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyHHENWXDOPOYXHS-UHFFFAOYSA-N
XLogP2.57
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
CID 170836346
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone (CID 974038) is 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone is COc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is HHENWXDOPOYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-11-3-6-13(7-4-11)24(21,22)10-15(18)12-5-8-16(23-2)14(9-12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone?
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 349.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 974038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).