6-methyl-9,10-dioxoanthracene-2-sulfinate

C15H9O4S- — CID 159222420

IUPAC6-methyl-9,10-dioxoanthracene-2-sulfinate
SMILESCc1ccc2c(c1)C(=O)c1ccc(S(=O)[O-])cc1C2=O
InChIInChI=1S/C15H10O4S/c1-8-2-4-10-12(6-8)14(16)11-5-3-9(20(18)19)7-13(11)15(10)17/h2-7H,1H3,(H,18,19)/p-1
InChIKeyKRWBJNQLQNENDX-UHFFFAOYSA-M
MW285.30 g/mol
LogP2.01
Rot. Bonds1

About 6-methyl-9,10-dioxoanthracene-2-sulfinate

6-methyl-9,10-dioxoanthracene-2-sulfinate (PubChem CID 159222420) has the molecular formula C15H9O4S- and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-methyl-9,10-dioxoanthracene-2-sulfinate.

Molecular Properties

Compound Name6-methyl-9,10-dioxoanthracene-2-sulfinate
PubChem CID159222420
Molecular FormulaC15H9O4S-
Molecular Weight285.30 g/mol
Exact Mass285.02
IUPAC Name6-methyl-9,10-dioxoanthracene-2-sulfinate
SMILESCc1ccc2c(c1)C(=O)c1ccc(S(=O)[O-])cc1C2=O
InChIInChI=1S/C15H10O4S/c1-8-2-4-10-12(6-8)14(16)11-5-3-9(20(18)19)7-13(11)15(10)17/h2-7H,1H3,(H,18,19)/p-1
InChIKeyKRWBJNQLQNENDX-UHFFFAOYSA-M
XLogP2.01
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-9,10-dioxoanthracene-2-sulfinate 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 6-methyl-9,10-dioxoanthracene-2-sulfinate?
The IUPAC name of 6-methyl-9,10-dioxoanthracene-2-sulfinate (CID 159222420) is 6-methyl-9,10-dioxoanthracene-2-sulfinate.
What is the SMILES notation for 6-methyl-9,10-dioxoanthracene-2-sulfinate?
The canonical SMILES for 6-methyl-9,10-dioxoanthracene-2-sulfinate is Cc1ccc2c(c1)C(=O)c1ccc(S(=O)[O-])cc1C2=O.
What is the InChIKey of 6-methyl-9,10-dioxoanthracene-2-sulfinate?
The InChIKey is KRWBJNQLQNENDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O4S/c1-8-2-4-10-12(6-8)14(16)11-5-3-9(20(18)19)7-13(11)15(10)17/h2-7H,1H3,(H,18,19)/p-1.
What are the key properties of 6-methyl-9,10-dioxoanthracene-2-sulfinate?
6-methyl-9,10-dioxoanthracene-2-sulfinate has a molecular weight of 285.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9,10-dioxoanthracene-2-sulfinate is sourced from PubChem (CID 159222420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).