trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C14H7Na3O7S+2 — CID 20846367

IUPACtrisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H8O7S.3Na/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;3*+1/p-1
InChIKeyWDMQCVYMOAZSLJ-UHFFFAOYSA-M
MW388.24 g/mol
LogP-8.21
Rot. Bonds1

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

trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 20846367) has the molecular formula C14H7Na3O7S+2 and a molecular weight of 388.24 g/mol. Its IUPAC name is trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID20846367
Molecular FormulaC14H7Na3O7S+2
Molecular Weight388.24 g/mol
Exact Mass387.96
IUPAC Nametrisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H8O7S.3Na/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;3*+1/p-1
InChIKeyWDMQCVYMOAZSLJ-UHFFFAOYSA-M
XLogP-8.21
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 5-8.21
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'}

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Related Compounds

sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
CID 141231244
disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate
CID 88746450
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
sodium 1-amino-4-chloro-9,10-dioxoanthracene-2-sulfonate
CID 23703063
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
CID 71299271
CID 71299271
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623

Frequently Asked Questions

What is the IUPAC name of trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 20846367) is trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is WDMQCVYMOAZSLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O7S.3Na/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;3*+1/p-1.
What are the key properties of trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 388.24 g/mol, XLogP of -8.21, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 20846367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).