2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene

C13H10ClNO4S — CID 13256980

IUPAC2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-12-7-4-8-13(15(16)17)11(12)9-20(18,19)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyDGQVEYBASGTKIT-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.22
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene

2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene (PubChem CID 13256980) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
PubChem CID13256980
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-12-7-4-8-13(15(16)17)11(12)9-20(18,19)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyDGQVEYBASGTKIT-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81194325
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene (CID 13256980) is 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene?
The InChIKey is DGQVEYBASGTKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-12-7-4-8-13(15(16)17)11(12)9-20(18,19)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene?
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene has a molecular weight of 311.75 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene is sourced from PubChem (CID 13256980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).