2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene

C13H10ClNO4S — CID 2324900

IUPAC2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-11-6-7-13(15(16)17)10(8-11)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyHZDABTBFYUKBPE-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.22
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene (PubChem CID 2324900) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
PubChem CID2324900
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-11-6-7-13(15(16)17)10(8-11)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2
InChIKeyHZDABTBFYUKBPE-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

2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
CID 135053246
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 123759542
zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
CID 11714880
2-[(5-chloro-2-nitrophenyl)methyl]pyridine
CID 67148374
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene?
The IUPAC name of 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene (CID 2324900) is 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene is O=[N+]([O-])c1ccc(Cl)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene?
The InChIKey is HZDABTBFYUKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-11-6-7-13(15(16)17)10(8-11)9-20(18,19)12-4-2-1-3-5-12/h1-8H,9H2.
What are the key properties of 2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene?
2-(benzenesulfonylmethyl)-4-chloro-1-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)-4-chloro-1-nitrobenzene is sourced from PubChem (CID 2324900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).