2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

C12H13NO6S — CID 104756124

IUPAC2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C12H13NO6S/c14-12(9-5-6-19-7-9)8-20(17,18)11-3-1-10(2-4-11)13(15)16/h1-4,9H,5-8H2
InChIKeyKGPIKIHNPNPFMA-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.97
Rot. Bonds5

About 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone

2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (PubChem CID 104756124) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
PubChem CID104756124
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C12H13NO6S/c14-12(9-5-6-19-7-9)8-20(17,18)11-3-1-10(2-4-11)13(15)16/h1-4,9H,5-8H2
InChIKeyKGPIKIHNPNPFMA-UHFFFAOYSA-N
XLogP0.97
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.97
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-(3-bromophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756164
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone
CID 147706651
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
CID 82742955
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 102589658
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone (CID 104756124) is 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCOC1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
The InChIKey is KGPIKIHNPNPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c14-12(9-5-6-19-7-9)8-20(17,18)11-3-1-10(2-4-11)13(15)16/h1-4,9H,5-8H2.
What are the key properties of 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone?
2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone has a molecular weight of 299.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).