9,10-dioxoanthracene-2-sulfonic acid;hydrate

C14H10O6S — CID 87345179

IUPAC9,10-dioxoanthracene-2-sulfonic acid;hydrate
SMILESO.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H8O5S.H2O/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);1H2
InChIKeyWQDAHCNCQFEGKQ-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.88
Rot. Bonds1

About 9,10-dioxoanthracene-2-sulfonic acid;hydrate

9,10-dioxoanthracene-2-sulfonic acid;hydrate (PubChem CID 87345179) has the molecular formula C14H10O6S and a molecular weight of 306.29 g/mol. Its IUPAC name is 9,10-dioxoanthracene-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name9,10-dioxoanthracene-2-sulfonic acid;hydrate
PubChem CID87345179
Molecular FormulaC14H10O6S
Molecular Weight306.29 g/mol
Exact Mass306.02
IUPAC Name9,10-dioxoanthracene-2-sulfonic acid;hydrate
SMILESO.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H8O5S.H2O/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);1H2
InChIKeyWQDAHCNCQFEGKQ-UHFFFAOYSA-N
XLogP0.88
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.88
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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Related Compounds

Menadione Sodium Bisulfite
CID 23665888
Sodium 2-anthraquinonesulfonate
CID 23661981
2-Anthraquinonesulfonic acid
CID 8552
Sodium anthraquinone-2,6-disulfonate
CID 70070
Sodium anthraquinone-1-sulfonate
CID 517266
9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid
CID 6713
9,10-Anthraquinone-1,5-disulfonic acid
CID 8329
Anthraquinone-2,6-disulfonate
CID 66534
Sodium anthraquinone-1,5-disulfonate
CID 70067
Disodium anthraquinone-2,7-disulfonate
CID 70069
N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
CID 2829333
Anthraquinone, 1-mercapto-
CID 22806

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-2-sulfonic acid;hydrate?
The IUPAC name of 9,10-dioxoanthracene-2-sulfonic acid;hydrate (CID 87345179) is 9,10-dioxoanthracene-2-sulfonic acid;hydrate.
What is the SMILES notation for 9,10-dioxoanthracene-2-sulfonic acid;hydrate?
The canonical SMILES for 9,10-dioxoanthracene-2-sulfonic acid;hydrate is O.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 9,10-dioxoanthracene-2-sulfonic acid;hydrate?
The InChIKey is WQDAHCNCQFEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5S.H2O/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);1H2.
What are the key properties of 9,10-dioxoanthracene-2-sulfonic acid;hydrate?
9,10-dioxoanthracene-2-sulfonic acid;hydrate has a molecular weight of 306.29 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-2-sulfonic acid;hydrate is sourced from PubChem (CID 87345179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).