(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate

C15H10O8S — CID 139585570

IUPAC(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(OS(=O)(=O)O)cc(O)c1C2=O
InChIInChI=1S/C15H10O8S/c1-6-2-8-12(10(16)3-6)15(19)13-9(14(8)18)4-7(5-11(13)17)23-24(20,21)22/h2-5,16-17H,1H3,(H,20,21,22)
InChIKeyUEUSMICBGBJADX-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.36
Rot. Bonds2

About (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate

(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate (PubChem CID 139585570) has the molecular formula C15H10O8S and a molecular weight of 350.30 g/mol. Its IUPAC name is (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate
PubChem CID139585570
Molecular FormulaC15H10O8S
Molecular Weight350.30 g/mol
Exact Mass350.01
IUPAC Name(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(OS(=O)(=O)O)cc(O)c1C2=O
InChIInChI=1S/C15H10O8S/c1-6-2-8-12(10(16)3-6)15(19)13-9(14(8)18)4-7(5-11(13)17)23-24(20,21)22/h2-5,16-17H,1H3,(H,20,21,22)
InChIKeyUEUSMICBGBJADX-UHFFFAOYSA-N
XLogP1.36
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The IUPAC name of (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate (CID 139585570) is (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate.
What is the SMILES notation for (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The canonical SMILES for (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate is Cc1cc(O)c2c(c1)C(=O)c1cc(OS(=O)(=O)O)cc(O)c1C2=O.
What is the InChIKey of (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
The InChIKey is UEUSMICBGBJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O8S/c1-6-2-8-12(10(16)3-6)15(19)13-9(14(8)18)4-7(5-11(13)17)23-24(20,21)22/h2-5,16-17H,1H3,(H,20,21,22).
What are the key properties of (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate?
(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate has a molecular weight of 350.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) hydrogen sulfate is sourced from PubChem (CID 139585570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).