9,10-dioxoanthracene-2,6-disulfonate

C14H6O8S2-2 — CID 5178589

IUPAC9,10-dioxoanthracene-2,6-disulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyMSSUFHMGCXOVBZ-UHFFFAOYSA-L
MW366.33 g/mol
LogP0.27
Rot. Bonds2

About 9,10-dioxoanthracene-2,6-disulfonate

9,10-dioxoanthracene-2,6-disulfonate (PubChem CID 5178589) has the molecular formula C14H6O8S2-2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 9,10-dioxoanthracene-2,6-disulfonate.

Molecular Properties

Compound Name9,10-dioxoanthracene-2,6-disulfonate
PubChem CID5178589
Molecular FormulaC14H6O8S2-2
Molecular Weight366.33 g/mol
Exact Mass365.95
IUPAC Name9,10-dioxoanthracene-2,6-disulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyMSSUFHMGCXOVBZ-UHFFFAOYSA-L
XLogP0.27
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 9,10-dioxoanthracene-2,6-disulfonate?
The IUPAC name of 9,10-dioxoanthracene-2,6-disulfonate (CID 5178589) is 9,10-dioxoanthracene-2,6-disulfonate.
What is the SMILES notation for 9,10-dioxoanthracene-2,6-disulfonate?
The canonical SMILES for 9,10-dioxoanthracene-2,6-disulfonate is O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of 9,10-dioxoanthracene-2,6-disulfonate?
The InChIKey is MSSUFHMGCXOVBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2.
What are the key properties of 9,10-dioxoanthracene-2,6-disulfonate?
9,10-dioxoanthracene-2,6-disulfonate has a molecular weight of 366.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-2,6-disulfonate is sourced from PubChem (CID 5178589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).