1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene

C14H13NO4S — CID 4570430

IUPAC1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
SMILESCC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S/c1-11(12-7-9-13(10-8-12)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyBYVLXIZFPVKBRN-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.13
Rot. Bonds4

About 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene

1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene (PubChem CID 4570430) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
PubChem CID4570430
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
SMILESCC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO4S/c1-11(12-7-9-13(10-8-12)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyBYVLXIZFPVKBRN-UHFFFAOYSA-N
XLogP3.13
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.13
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-4-propan-2-ylsulfonylbenzene
CID 4228077
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
CID 3334930
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene (CID 4570430) is 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene is CC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene?
The InChIKey is BYVLXIZFPVKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-11(12-7-9-13(10-8-12)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene?
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene has a molecular weight of 291.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 4570430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).