potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)

C28H14KNaO10S2 — CID 141231244

IUPACpotassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/2C14H8O5S.K.Na/c2*15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;;/h2*1-7H,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyJSHLBPBVAQIWPY-UHFFFAOYSA-L
MW636.63 g/mol
LogP-3.26
Rot. Bonds2

About potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)

potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate) (PubChem CID 141231244) has the molecular formula C28H14KNaO10S2 and a molecular weight of 636.63 g/mol. Its IUPAC name is potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate).

Molecular Properties

Compound Namepotassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
PubChem CID141231244
Molecular FormulaC28H14KNaO10S2
Molecular Weight636.63 g/mol
Exact Mass635.96
IUPAC Namepotassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
SMILESO=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[K+].[Na+]
InChIInChI=1S/2C14H8O5S.K.Na/c2*15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;;/h2*1-7H,(H,17,18,19);;/q;;2*+1/p-2
InChIKeyJSHLBPBVAQIWPY-UHFFFAOYSA-L
XLogP-3.26
TPSA182.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.63
LogP ≤ 5-3.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
N-ethyl-9,10-dioxoanthracene-1-sulfonamide
CID 3256725
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
9,10-dioxo-N'-phenylanthracene-1-sulfonohydrazide
CID 2862735
sodium 1-amino-4-chloro-9,10-dioxoanthracene-2-sulfonate
CID 23703063
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
CID 23701853
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325
CID 87729944
CID 87729944
potassium;(9,10-dioxoanthracen-1-yl) sulfite;hydride
CID 174411913
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)?
The IUPAC name of potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate) (CID 141231244) is potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate).
What is the SMILES notation for potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)?
The canonical SMILES for potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate) is O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)?
The InChIKey is JSHLBPBVAQIWPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H8O5S.K.Na/c2*15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;;/h2*1-7H,(H,17,18,19);;/q;;2*+1/p-2.
What are the key properties of potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)?
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate) has a molecular weight of 636.63 g/mol, XLogP of -3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate) is sourced from PubChem (CID 141231244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).