sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C14H7NaO7S — CID 23667353

IUPACsodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21.[Na+]
InChIInChI=1S/C14H8O7S.Na/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);/q;+1/p-1
InChIKeyUCUKLRSMQAODEF-UHFFFAOYSA-M
MW342.26 g/mol
LogP-2.22
Rot. Bonds1

About sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate

sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23667353) has the molecular formula C14H7NaO7S and a molecular weight of 342.26 g/mol. Its IUPAC name is sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID23667353
Molecular FormulaC14H7NaO7S
Molecular Weight342.26 g/mol
Exact Mass341.98
IUPAC Namesodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21.[Na+]
InChIInChI=1S/C14H8O7S.Na/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);/q;+1/p-1
InChIKeyUCUKLRSMQAODEF-UHFFFAOYSA-M
XLogP-2.22
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 23667353) is sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate is O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21.[Na+].
What is the InChIKey of sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is UCUKLRSMQAODEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O7S.Na/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 342.26 g/mol, XLogP of -2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23667353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).