4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol

C12H10O6S — CID 22257584

IUPAC4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol
SMILESOc1ccc(Sc2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C12H10O6S/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4,13-18H
InChIKeyYAAOEYDWXYBKOC-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.07
Rot. Bonds2

About 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol

4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol (PubChem CID 22257584) has the molecular formula C12H10O6S and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol.

Molecular Properties

Compound Name4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol
PubChem CID22257584
Molecular FormulaC12H10O6S
Molecular Weight282.27 g/mol
Exact Mass282.02
IUPAC Name4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol
SMILESOc1ccc(Sc2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C12H10O6S/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4,13-18H
InChIKeyYAAOEYDWXYBKOC-UHFFFAOYSA-N
XLogP2.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.27
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol?
The IUPAC name of 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol (CID 22257584) is 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol.
What is the SMILES notation for 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol?
The canonical SMILES for 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol is Oc1ccc(Sc2ccc(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol?
The InChIKey is YAAOEYDWXYBKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S/c13-5-1-3-7(11(17)9(5)15)19-8-4-2-6(14)10(16)12(8)18/h1-4,13-18H.
What are the key properties of 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol?
4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol has a molecular weight of 282.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trihydroxyphenyl)sulfanylbenzene-1,2,3-triol is sourced from PubChem (CID 22257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).