1-(2-ethylsulfonylethyl)-4-nitrobenzene

C10H13NO4S — CID 147385511

IUPAC1-(2-ethylsulfonylethyl)-4-nitrobenzene
SMILESCCS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-2-16(14,15)8-7-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyDLUVGSHEYBYUCG-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.57
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-4-nitrobenzene

1-(2-ethylsulfonylethyl)-4-nitrobenzene (PubChem CID 147385511) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-4-nitrobenzene
PubChem CID147385511
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(2-ethylsulfonylethyl)-4-nitrobenzene
SMILESCCS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-2-16(14,15)8-7-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyDLUVGSHEYBYUCG-UHFFFAOYSA-N
XLogP1.57
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.57
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

ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
CID 75451291
methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
CID 20534914

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitrobenzene?
The IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitrobenzene (CID 147385511) is 1-(2-ethylsulfonylethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-4-nitrobenzene is CCS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-4-nitrobenzene?
The InChIKey is DLUVGSHEYBYUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-16(14,15)8-7-9-3-5-10(6-4-9)11(12)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-4-nitrobenzene?
1-(2-ethylsulfonylethyl)-4-nitrobenzene has a molecular weight of 243.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-4-nitrobenzene is sourced from PubChem (CID 147385511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).