5-methyl-9,10-dioxoanthracene-1-sulfonic acid

C15H10O5S — CID 89441677

IUPAC5-methyl-9,10-dioxoanthracene-1-sulfonic acid
SMILESCc1cccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O
InChIInChI=1S/C15H10O5S/c1-8-4-2-5-9-12(8)14(16)10-6-3-7-11(21(18,19)20)13(10)15(9)17/h2-7H,1H3,(H,18,19,20)
InChIKeyPWZSJOGWSFKMFR-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.02
Rot. Bonds1

About 5-methyl-9,10-dioxoanthracene-1-sulfonic acid

5-methyl-9,10-dioxoanthracene-1-sulfonic acid (PubChem CID 89441677) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-methyl-9,10-dioxoanthracene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-9,10-dioxoanthracene-1-sulfonic acid
PubChem CID89441677
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Name5-methyl-9,10-dioxoanthracene-1-sulfonic acid
SMILESCc1cccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O
InChIInChI=1S/C15H10O5S/c1-8-4-2-5-9-12(8)14(16)10-6-3-7-11(21(18,19)20)13(10)15(9)17/h2-7H,1H3,(H,18,19,20)
InChIKeyPWZSJOGWSFKMFR-UHFFFAOYSA-N
XLogP2.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-9,10-dioxoanthracene-1-sulfonic acid?
The IUPAC name of 5-methyl-9,10-dioxoanthracene-1-sulfonic acid (CID 89441677) is 5-methyl-9,10-dioxoanthracene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-9,10-dioxoanthracene-1-sulfonic acid?
The canonical SMILES for 5-methyl-9,10-dioxoanthracene-1-sulfonic acid is Cc1cccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O.
What is the InChIKey of 5-methyl-9,10-dioxoanthracene-1-sulfonic acid?
The InChIKey is PWZSJOGWSFKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5S/c1-8-4-2-5-9-12(8)14(16)10-6-3-7-11(21(18,19)20)13(10)15(9)17/h2-7H,1H3,(H,18,19,20).
What are the key properties of 5-methyl-9,10-dioxoanthracene-1-sulfonic acid?
5-methyl-9,10-dioxoanthracene-1-sulfonic acid has a molecular weight of 302.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9,10-dioxoanthracene-1-sulfonic acid is sourced from PubChem (CID 89441677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).