[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate

C21H12O4S — CID 172537066

IUPAC[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate
SMILESO=COc1ccccc1Sc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12O4S/c22-12-25-16-9-3-4-10-17(16)26-18-11-5-8-15-19(18)21(24)14-7-2-1-6-13(14)20(15)23/h1-12H
InChIKeyHFPRCATYLBGLQT-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.15
Rot. Bonds4

About [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate

[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate (PubChem CID 172537066) has the molecular formula C21H12O4S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate.

Molecular Properties

Compound Name[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate
PubChem CID172537066
Molecular FormulaC21H12O4S
Molecular Weight360.39 g/mol
Exact Mass360.05
IUPAC Name[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate
SMILESO=COc1ccccc1Sc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12O4S/c22-12-25-16-9-3-4-10-17(16)26-18-11-5-8-15-19(18)21(24)14-7-2-1-6-13(14)20(15)23/h1-12H
InChIKeyHFPRCATYLBGLQT-UHFFFAOYSA-N
XLogP4.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate?
The IUPAC name of [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate (CID 172537066) is [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate.
What is the SMILES notation for [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate?
The canonical SMILES for [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate is O=COc1ccccc1Sc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate?
The InChIKey is HFPRCATYLBGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O4S/c22-12-25-16-9-3-4-10-17(16)26-18-11-5-8-15-19(18)21(24)14-7-2-1-6-13(14)20(15)23/h1-12H.
What are the key properties of [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate?
[2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate has a molecular weight of 360.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9,10-dioxoanthracen-1-yl)sulfanylphenyl] formate is sourced from PubChem (CID 172537066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).