(5,8-dioxonaphthalen-1-yl) methanesulfonate

C11H8O5S — CID 162697580

IUPAC(5,8-dioxonaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C11H8O5S/c1-17(14,15)16-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-6H,1H3
InChIKeyKHSWWYJBYWBWTJ-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.96
Rot. Bonds2

About (5,8-dioxonaphthalen-1-yl) methanesulfonate

(5,8-dioxonaphthalen-1-yl) methanesulfonate (PubChem CID 162697580) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is (5,8-dioxonaphthalen-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5,8-dioxonaphthalen-1-yl) methanesulfonate
PubChem CID162697580
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Name(5,8-dioxonaphthalen-1-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIInChI=1S/C11H8O5S/c1-17(14,15)16-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-6H,1H3
InChIKeyKHSWWYJBYWBWTJ-UHFFFAOYSA-N
XLogP0.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5,8-dioxonaphthalen-1-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,8-dioxonaphthalen-1-yl) methanesulfonate?
The IUPAC name of (5,8-dioxonaphthalen-1-yl) methanesulfonate (CID 162697580) is (5,8-dioxonaphthalen-1-yl) methanesulfonate.
What is the SMILES notation for (5,8-dioxonaphthalen-1-yl) methanesulfonate?
The canonical SMILES for (5,8-dioxonaphthalen-1-yl) methanesulfonate is CS(=O)(=O)Oc1cccc2c1C(=O)C=CC2=O.
What is the InChIKey of (5,8-dioxonaphthalen-1-yl) methanesulfonate?
The InChIKey is KHSWWYJBYWBWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c1-17(14,15)16-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-6H,1H3.
What are the key properties of (5,8-dioxonaphthalen-1-yl) methanesulfonate?
(5,8-dioxonaphthalen-1-yl) methanesulfonate has a molecular weight of 252.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dioxonaphthalen-1-yl) methanesulfonate is sourced from PubChem (CID 162697580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).