1-nitro-3-(2-propylsulfonylethyl)benzene

C11H15NO4S — CID 159333189

IUPAC1-nitro-3-(2-propylsulfonylethyl)benzene
SMILESCCCS(=O)(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4S/c1-2-7-17(15,16)8-6-10-4-3-5-11(9-10)12(13)14/h3-5,9H,2,6-8H2,1H3
InChIKeyGHEBBUVPUKIMSN-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.96
Rot. Bonds6

About 1-nitro-3-(2-propylsulfonylethyl)benzene

1-nitro-3-(2-propylsulfonylethyl)benzene (PubChem CID 159333189) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-nitro-3-(2-propylsulfonylethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(2-propylsulfonylethyl)benzene
PubChem CID159333189
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-nitro-3-(2-propylsulfonylethyl)benzene
SMILESCCCS(=O)(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4S/c1-2-7-17(15,16)8-6-10-4-3-5-11(9-10)12(13)14/h3-5,9H,2,6-8H2,1H3
InChIKeyGHEBBUVPUKIMSN-UHFFFAOYSA-N
XLogP1.96
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.96
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

N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
CID 157363920
CID 157363920
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(2-propylsulfonylethyl)benzene?
The IUPAC name of 1-nitro-3-(2-propylsulfonylethyl)benzene (CID 159333189) is 1-nitro-3-(2-propylsulfonylethyl)benzene.
What is the SMILES notation for 1-nitro-3-(2-propylsulfonylethyl)benzene?
The canonical SMILES for 1-nitro-3-(2-propylsulfonylethyl)benzene is CCCS(=O)(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-(2-propylsulfonylethyl)benzene?
The InChIKey is GHEBBUVPUKIMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-7-17(15,16)8-6-10-4-3-5-11(9-10)12(13)14/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 1-nitro-3-(2-propylsulfonylethyl)benzene?
1-nitro-3-(2-propylsulfonylethyl)benzene has a molecular weight of 257.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(2-propylsulfonylethyl)benzene is sourced from PubChem (CID 159333189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).