2-methylsulfonyl-1-(2-nitrophenyl)ethanone

C9H9NO5S — CID 14358411

IUPAC2-methylsulfonyl-1-(2-nitrophenyl)ethanone
SMILESCS(=O)(=O)CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
InChIKeyGNYIIWLEDJTXNG-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.82
Rot. Bonds4

About 2-methylsulfonyl-1-(2-nitrophenyl)ethanone

2-methylsulfonyl-1-(2-nitrophenyl)ethanone (PubChem CID 14358411) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-(2-nitrophenyl)ethanone
PubChem CID14358411
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-methylsulfonyl-1-(2-nitrophenyl)ethanone
SMILESCS(=O)(=O)CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3
InChIKeyGNYIIWLEDJTXNG-UHFFFAOYSA-N
XLogP0.82
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.82
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'}

Analyze 2-methylsulfonyl-1-(2-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
(2-nitrophenyl)-oxomethanesulfonyl chloride
CID 118454994
benzene;2-nitrobenzoic acid
CID 19891435
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(2-nitrophenyl)ethanone?
The IUPAC name of 2-methylsulfonyl-1-(2-nitrophenyl)ethanone (CID 14358411) is 2-methylsulfonyl-1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-(2-nitrophenyl)ethanone?
The canonical SMILES for 2-methylsulfonyl-1-(2-nitrophenyl)ethanone is CS(=O)(=O)CC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methylsulfonyl-1-(2-nitrophenyl)ethanone?
The InChIKey is GNYIIWLEDJTXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-16(14,15)6-9(11)7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3.
What are the key properties of 2-methylsulfonyl-1-(2-nitrophenyl)ethanone?
2-methylsulfonyl-1-(2-nitrophenyl)ethanone has a molecular weight of 243.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 14358411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).