1-ethylsulfonyl-2-nitrobenzene

C8H9NO4S — CID 12646354

IUPAC1-ethylsulfonyl-2-nitrobenzene
SMILESCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChIKeyPMKYHQJHNPJUGQ-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.39
Rot. Bonds3

About 1-ethylsulfonyl-2-nitrobenzene

1-ethylsulfonyl-2-nitrobenzene (PubChem CID 12646354) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-ethylsulfonyl-2-nitrobenzene
PubChem CID12646354
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name1-ethylsulfonyl-2-nitrobenzene
SMILESCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChIKeyPMKYHQJHNPJUGQ-UHFFFAOYSA-N
XLogP1.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
heptyl 2-nitrobenzenesulfonate
CID 19702404
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-ethylsulfonyl-2-nitrobenzene (CID 12646354) is 1-ethylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-ethylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-ethylsulfonyl-2-nitrobenzene is CCS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethylsulfonyl-2-nitrobenzene?
The InChIKey is PMKYHQJHNPJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 1-ethylsulfonyl-2-nitrobenzene?
1-ethylsulfonyl-2-nitrobenzene has a molecular weight of 215.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 12646354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).