1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene

C12H6Cl3NO4S — CID 2801604

IUPAC1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl3NO4S/c13-9-5-11(15)12(6-10(9)14)21(19,20)8-3-1-7(2-4-8)16(17)18/h1-6H
InChIKeyWDZHUSSMOUIWQR-UHFFFAOYSA-N
MW366.61 g/mol
LogP4.39
Rot. Bonds3

About 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene

1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene (PubChem CID 2801604) has the molecular formula C12H6Cl3NO4S and a molecular weight of 366.61 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene
PubChem CID2801604
Molecular FormulaC12H6Cl3NO4S
Molecular Weight366.61 g/mol
Exact Mass364.91
IUPAC Name1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H6Cl3NO4S/c13-9-5-11(15)12(6-10(9)14)21(19,20)8-3-1-7(2-4-8)16(17)18/h1-6H
InChIKeyWDZHUSSMOUIWQR-UHFFFAOYSA-N
XLogP4.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
2-(2,4-dichloro-5-methylphenyl)sulfonyl-5-nitropyridine
CID 2799605
CID 70381437
CID 70381437
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2932668
cesium 4-nitrobenzenesulfonate
CID 101283504
4-nitrobenzenesulfonic acid
CID 160847002
(4-nitrophenyl)sulfonylchloranium
CID 23587686
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene?
The IUPAC name of 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene (CID 2801604) is 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene is O=[N+]([O-])c1ccc(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene?
The InChIKey is WDZHUSSMOUIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO4S/c13-9-5-11(15)12(6-10(9)14)21(19,20)8-3-1-7(2-4-8)16(17)18/h1-6H.
What are the key properties of 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene?
1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene has a molecular weight of 366.61 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(4-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 2801604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).