4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol

C12H6Cl4O3S — CID 91880419

IUPAC4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol
SMILESOc1c(Cl)cc(Cl)cc1Sc1c(O)c(Cl)cc(Cl)c1O
InChIInChI=1S/C12H6Cl4O3S/c13-4-1-5(14)9(17)8(2-4)20-12-10(18)6(15)3-7(16)11(12)19/h1-3,17-19H
InChIKeyQHBAWIXPRAMLMP-UHFFFAOYSA-N
MW372.06 g/mol
LogP5.57
Rot. Bonds2

About 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol

4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol (PubChem CID 91880419) has the molecular formula C12H6Cl4O3S and a molecular weight of 372.06 g/mol. Its IUPAC name is 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol.

Molecular Properties

Compound Name4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol
PubChem CID91880419
Molecular FormulaC12H6Cl4O3S
Molecular Weight372.06 g/mol
Exact Mass369.88
IUPAC Name4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol
SMILESOc1c(Cl)cc(Cl)cc1Sc1c(O)c(Cl)cc(Cl)c1O
InChIInChI=1S/C12H6Cl4O3S/c13-4-1-5(14)9(17)8(2-4)20-12-10(18)6(15)3-7(16)11(12)19/h1-3,17-19H
InChIKeyQHBAWIXPRAMLMP-UHFFFAOYSA-N
XLogP5.57
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.06
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol?
The IUPAC name of 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol (CID 91880419) is 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol.
What is the SMILES notation for 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol?
The canonical SMILES for 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol is Oc1c(Cl)cc(Cl)cc1Sc1c(O)c(Cl)cc(Cl)c1O.
What is the InChIKey of 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol?
The InChIKey is QHBAWIXPRAMLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4O3S/c13-4-1-5(14)9(17)8(2-4)20-12-10(18)6(15)3-7(16)11(12)19/h1-3,17-19H.
What are the key properties of 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol?
4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol has a molecular weight of 372.06 g/mol, XLogP of 5.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)sulfanylbenzene-1,3-diol is sourced from PubChem (CID 91880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).