sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate

C14H7NaO8S2 — CID 23679266

IUPACsodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)O)ccc21.[Na+]
InChIInChI=1S/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyNRPIKZANENIUOM-UHFFFAOYSA-M
MW390.33 g/mol
LogP-2.38
Rot. Bonds2

About sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate

sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate (PubChem CID 23679266) has the molecular formula C14H7NaO8S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate
PubChem CID23679266
Molecular FormulaC14H7NaO8S2
Molecular Weight390.33 g/mol
Exact Mass389.95
IUPAC Namesodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)O)ccc21.[Na+]
InChIInChI=1S/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyNRPIKZANENIUOM-UHFFFAOYSA-M
XLogP-2.38
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate?
The IUPAC name of sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate (CID 23679266) is sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate.
What is the SMILES notation for sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate?
The canonical SMILES for sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate is O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)O)ccc21.[Na+].
What is the InChIKey of sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate?
The InChIKey is NRPIKZANENIUOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O8S2.Na/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13;/h1-6H,(H,17,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate?
sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate has a molecular weight of 390.33 g/mol, XLogP of -2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,10-dioxo-7-sulfoanthracene-2-sulfonate is sourced from PubChem (CID 23679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).