1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene

C13H10ClNO4S — CID 122377377

IUPAC1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
SMILESO=[N+]([O-])C(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-11-8-6-10(7-9-11)13(15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13H
InChIKeyCSIXUGHYUIAKED-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.09
Rot. Bonds4

About 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene

1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene (PubChem CID 122377377) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
PubChem CID122377377
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
SMILESO=[N+]([O-])C(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-11-8-6-10(7-9-11)13(15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13H
InChIKeyCSIXUGHYUIAKED-UHFFFAOYSA-N
XLogP3.09
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.09
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-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
[(2R)-2-(benzenesulfonyl)-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168569
1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
CID 57097729
N-[2-amino-1-(4-phenylphenyl)ethyl]-4-chlorobenzenesulfonamide
CID 139608957

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene?
The IUPAC name of 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene (CID 122377377) is 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene?
The canonical SMILES for 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene is O=[N+]([O-])C(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene?
The InChIKey is CSIXUGHYUIAKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-11-8-6-10(7-9-11)13(15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13H.
What are the key properties of 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene?
1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene has a molecular weight of 311.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene is sourced from PubChem (CID 122377377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).