bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol

C25H16Cl4O7S — CID 158560706

IUPACbis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H6Cl4O3.C12H10O4S/c14-7-1-5(2-8(15)12(7)19)11(18)6-3-9(16)13(20)10(17)4-6;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-4,19-20H;1-8,13-14H
InChIKeyHQVSTFHRLKKNDN-UHFFFAOYSA-N
MW602.28 g/mol
LogP6.87
Rot. Bonds4

About bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol

bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol (PubChem CID 158560706) has the molecular formula C25H16Cl4O7S and a molecular weight of 602.28 g/mol. Its IUPAC name is bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol.

Molecular Properties

Compound Namebis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol
PubChem CID158560706
Molecular FormulaC25H16Cl4O7S
Molecular Weight602.28 g/mol
Exact Mass599.94
IUPAC Namebis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol
SMILESO=C(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H6Cl4O3.C12H10O4S/c14-7-1-5(2-8(15)12(7)19)11(18)6-3-9(16)13(20)10(17)4-6;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-4,19-20H;1-8,13-14H
InChIKeyHQVSTFHRLKKNDN-UHFFFAOYSA-N
XLogP6.87
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.28
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol?
The IUPAC name of bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol (CID 158560706) is bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol.
What is the SMILES notation for bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol?
The canonical SMILES for bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol is O=C(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol?
The InChIKey is HQVSTFHRLKKNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O3.C12H10O4S/c14-7-1-5(2-8(15)12(7)19)11(18)6-3-9(16)13(20)10(17)4-6;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-4,19-20H;1-8,13-14H.
What are the key properties of bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol?
bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol has a molecular weight of 602.28 g/mol, XLogP of 6.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dichloro-4-hydroxyphenyl)methanone;4-(4-hydroxyphenyl)sulfonylphenol is sourced from PubChem (CID 158560706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).