sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate

C14H9NaO8S — CID 23719495

IUPACsodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate
SMILESO.O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIInChI=1S/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1
InChIKeyRXCPGWSCILFWCH-UHFFFAOYSA-M
MW360.28 g/mol
LogP-3.04
Rot. Bonds1

About sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate

sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate (PubChem CID 23719495) has the molecular formula C14H9NaO8S and a molecular weight of 360.28 g/mol. Its IUPAC name is sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate
PubChem CID23719495
Molecular FormulaC14H9NaO8S
Molecular Weight360.28 g/mol
Exact Mass359.99
IUPAC Namesodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate
SMILESO.O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIInChI=1S/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1
InChIKeyRXCPGWSCILFWCH-UHFFFAOYSA-M
XLogP-3.04
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate 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 sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate?
The IUPAC name of sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate (CID 23719495) is sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate.
What is the SMILES notation for sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate?
The canonical SMILES for sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate is O.O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+].
What is the InChIKey of sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate?
The InChIKey is RXCPGWSCILFWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1.
What are the key properties of sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate?
sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate has a molecular weight of 360.28 g/mol, XLogP of -3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate;hydrate is sourced from PubChem (CID 23719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).