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

C12H6Cl4O2S — CID 8305

IUPAC1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKeyMLGCXEBRWGEOQX-UHFFFAOYSA-N
MW356.06 g/mol
LogP5.13
Rot. Bonds2

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

1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene (PubChem CID 8305) has the molecular formula C12H6Cl4O2S and a molecular weight of 356.06 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene
PubChem CID8305
Molecular FormulaC12H6Cl4O2S
Molecular Weight356.06 g/mol
Exact Mass353.88
IUPAC Name1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKeyMLGCXEBRWGEOQX-UHFFFAOYSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.06
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Tetrasul
CID 16685
Pneumovax 23
CID 198155
2,4,5-Trichlorobenzenesulfonyl chloride
CID 27575
3,3',4,4'-Tetrachlorodiphenyl sulfone
CID 257524
2,3,4-Trichlorobenzenesulfonyl chloride
CID 36904
4-(Benzenesulfonyl)-1,2-dichlorobenzene
CID 677031
2,3,5-Trichlorophenyl methyl sulfone
CID 128553
Rac-2,4-dichloro-1-(2-chlorophenylsulfonyl)benzene
CID 52947732
1,2-Dichloro-4-[(4-chlorophenyl)sulfonyl]benzene
CID 695487
Methyl 2,4,5-trichlorophenyl sulfone
CID 20115
Benzene, 1,1'-thiobis(3,4-dichloro-
CID 156964
2,4'-Dichlorodiphenylsulfone
CID 594650

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene?
The IUPAC name of 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene (CID 8305) is 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene?
The canonical SMILES for 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene is O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene?
The InChIKey is MLGCXEBRWGEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H.
What are the key properties of 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene?
1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene has a molecular weight of 356.06 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene is sourced from PubChem (CID 8305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).