1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone

C12H15NO6S — CID 115774331

IUPAC1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15NO6S/c1-9(14)11-8-10(13(15)16)4-5-12(11)19-6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeySEYWUHCWSCKFMR-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.61
Rot. Bonds7

About 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone

1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone (PubChem CID 115774331) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
PubChem CID115774331
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H15NO6S/c1-9(14)11-8-10(13(15)16)4-5-12(11)19-6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeySEYWUHCWSCKFMR-UHFFFAOYSA-N
XLogP1.61
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone (CID 115774331) is 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone?
The InChIKey is SEYWUHCWSCKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-9(14)11-8-10(13(15)16)4-5-12(11)19-6-3-7-20(2,17)18/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone?
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone has a molecular weight of 301.32 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone is sourced from PubChem (CID 115774331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).