1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene

C14H12ClNO4S — CID 3334930

IUPAC1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
SMILESCC(c1ccc([N+](=O)[O-])cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12ClNO4S/c1-10(21(19,20)12-5-3-2-4-6-12)13-8-7-11(16(17)18)9-14(13)15/h2-10H,1H3
InChIKeyZOUHLBJAMUCWNN-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.78
Rot. Bonds4

About 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene

1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene (PubChem CID 3334930) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
PubChem CID3334930
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
SMILESCC(c1ccc([N+](=O)[O-])cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12ClNO4S/c1-10(21(19,20)12-5-3-2-4-6-12)13-8-7-11(16(17)18)9-14(13)15/h2-10H,1H3
InChIKeyZOUHLBJAMUCWNN-UHFFFAOYSA-N
XLogP3.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.78
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-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
CID 163821050
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene?
The IUPAC name of 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene (CID 3334930) is 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene is CC(c1ccc([N+](=O)[O-])cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene?
The InChIKey is ZOUHLBJAMUCWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-10(21(19,20)12-5-3-2-4-6-12)13-8-7-11(16(17)18)9-14(13)15/h2-10H,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene?
1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene has a molecular weight of 325.77 g/mol, XLogP of 3.78, 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]-2-chloro-4-nitrobenzene is sourced from PubChem (CID 3334930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).