3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol

C12H4Cl6O4S — CID 3816490

IUPAC3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol
SMILESO=S(=O)(c1c(O)c(Cl)cc(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O4S/c13-3-1-5(15)9(19)11(7(3)17)23(21,22)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
InChIKeyAKUKHICVNCCQHN-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.85
Rot. Bonds2

About 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol

3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol (PubChem CID 3816490) has the molecular formula C12H4Cl6O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol.

Molecular Properties

Compound Name3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol
PubChem CID3816490
Molecular FormulaC12H4Cl6O4S
Molecular Weight456.95 g/mol
Exact Mass453.80
IUPAC Name3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol
SMILESO=S(=O)(c1c(O)c(Cl)cc(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H4Cl6O4S/c13-3-1-5(15)9(19)11(7(3)17)23(21,22)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H
InChIKeyAKUKHICVNCCQHN-UHFFFAOYSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol?
The IUPAC name of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol (CID 3816490) is 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol.
What is the SMILES notation for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol?
The canonical SMILES for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol is O=S(=O)(c1c(O)c(Cl)cc(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol?
The InChIKey is AKUKHICVNCCQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6O4S/c13-3-1-5(15)9(19)11(7(3)17)23(21,22)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H.
What are the key properties of 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol?
3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol has a molecular weight of 456.95 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxyphenyl)sulfonylphenol is sourced from PubChem (CID 3816490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).