1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene

C12H4Cl6O2S — CID 140967128

IUPAC1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O2S/c13-5-1-3-7(11(17)9(5)15)21(19,20)8-4-2-6(14)10(16)12(8)18/h1-4H
InChIKeyKFOBXDFJLPCKDZ-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.44
Rot. Bonds2

About 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene

1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene (PubChem CID 140967128) has the molecular formula C12H4Cl6O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene
PubChem CID140967128
Molecular FormulaC12H4Cl6O2S
Molecular Weight424.95 g/mol
Exact Mass421.81
IUPAC Name1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1Cl)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O2S/c13-5-1-3-7(11(17)9(5)15)21(19,20)8-4-2-6(14)10(16)12(8)18/h1-4H
InChIKeyKFOBXDFJLPCKDZ-UHFFFAOYSA-N
XLogP6.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene?
The IUPAC name of 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene (CID 140967128) is 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene?
The canonical SMILES for 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene is O=S(=O)(c1ccc(Cl)c(Cl)c1Cl)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene?
The InChIKey is KFOBXDFJLPCKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6O2S/c13-5-1-3-7(11(17)9(5)15)21(19,20)8-4-2-6(14)10(16)12(8)18/h1-4H.
What are the key properties of 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene?
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene has a molecular weight of 424.95 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-(2,3,4-trichlorophenyl)sulfonylbenzene is sourced from PubChem (CID 140967128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).