sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate

C15H7NaO7S — CID 23701853

IUPACsodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H8O7S.Na/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(15(18)19)14(11)23(20,21)22;/h1-6H,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyWUCHGMBRYBOPJW-UHFFFAOYSA-M
MW354.27 g/mol
LogP-1.93
Rot. Bonds2

About sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate

sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate (PubChem CID 23701853) has the molecular formula C15H7NaO7S and a molecular weight of 354.27 g/mol. Its IUPAC name is sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
PubChem CID23701853
Molecular FormulaC15H7NaO7S
Molecular Weight354.27 g/mol
Exact Mass353.98
IUPAC Namesodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H8O7S.Na/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(15(18)19)14(11)23(20,21)22;/h1-6H,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyWUCHGMBRYBOPJW-UHFFFAOYSA-M
XLogP-1.93
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
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

anthracene-9,10-dione;phthalic acid
CID 158904853
dilithium;9,10-dioxoanthracene-1,2-dicarboxylate
CID 175522887
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
CID 141231244
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate
CID 88746450
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
sodium;hydrogen sulfate;phthalic acid
CID 161196776
1-(benzenesulfonyl)-N-benzyl-9,10-dioxoanthracene-2-carboxamide
CID 5294664
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
CID 22352749
trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate
CID 173432414
CID 71299271
CID 71299271
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate?
The IUPAC name of sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate (CID 23701853) is sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate.
What is the SMILES notation for sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate?
The canonical SMILES for sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate?
The InChIKey is WUCHGMBRYBOPJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8O7S.Na/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(15(18)19)14(11)23(20,21)22;/h1-6H,(H,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate?
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate has a molecular weight of 354.27 g/mol, XLogP of -1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate is sourced from PubChem (CID 23701853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).