2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol

C23H18O4S2 — CID 15959329

IUPAC2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol
SMILESCOc1ccc(Sc2c(S(=O)c3ccccc3)c(O)c3ccccc3c2O)cc1
InChIInChI=1S/C23H18O4S2/c1-27-15-11-13-16(14-12-15)28-22-20(24)18-9-5-6-10-19(18)21(25)23(22)29(26)17-7-3-2-4-8-17/h2-14,24-25H,1H3
InChIKeyIXSXPTYFJRXZCM-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.58
Rot. Bonds5

About 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol

2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol (PubChem CID 15959329) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol
PubChem CID15959329
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol
SMILESCOc1ccc(Sc2c(S(=O)c3ccccc3)c(O)c3ccccc3c2O)cc1
InChIInChI=1S/C23H18O4S2/c1-27-15-11-13-16(14-12-15)28-22-20(24)18-9-5-6-10-19(18)21(25)23(22)29(26)17-7-3-2-4-8-17/h2-14,24-25H,1H3
InChIKeyIXSXPTYFJRXZCM-UHFFFAOYSA-N
XLogP5.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol?
The IUPAC name of 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol (CID 15959329) is 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol.
What is the SMILES notation for 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol?
The canonical SMILES for 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol is COc1ccc(Sc2c(S(=O)c3ccccc3)c(O)c3ccccc3c2O)cc1.
What is the InChIKey of 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol?
The InChIKey is IXSXPTYFJRXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c1-27-15-11-13-16(14-12-15)28-22-20(24)18-9-5-6-10-19(18)21(25)23(22)29(26)17-7-3-2-4-8-17/h2-14,24-25H,1H3.
What are the key properties of 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol?
2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol has a molecular weight of 422.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-3-(4-methoxyphenyl)sulfanylnaphthalene-1,4-diol is sourced from PubChem (CID 15959329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).