sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate

C14H7NaO7S — CID 78582561

IUPACsodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O.[Na+]
InChIInChI=1S/C14H8O7S.Na/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);/q;+1/p-1
InChIKeyHFVAFDPGUJEFBQ-UHFFFAOYSA-M
MW342.26 g/mol
LogP-2.51
Rot. Bonds1

About sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate

sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate (PubChem CID 78582561) has the molecular formula C14H7NaO7S and a molecular weight of 342.26 g/mol. Its IUPAC name is sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate.

Molecular Properties

Compound Namesodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
PubChem CID78582561
Molecular FormulaC14H7NaO7S
Molecular Weight342.26 g/mol
Exact Mass341.98
IUPAC Namesodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O.[Na+]
InChIInChI=1S/C14H8O7S.Na/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);/q;+1/p-1
InChIKeyHFVAFDPGUJEFBQ-UHFFFAOYSA-M
XLogP-2.51
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
CID 174211187
CID 174211187
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
CID 67824005
CID 67824005

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate?
The IUPAC name of sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate (CID 78582561) is sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate.
What is the SMILES notation for sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate?
The canonical SMILES for sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O.[Na+].
What is the InChIKey of sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate?
The InChIKey is HFVAFDPGUJEFBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O7S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate?
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate has a molecular weight of 342.26 g/mol, XLogP of -2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate is sourced from PubChem (CID 78582561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).