potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate

C16H11KO8S2 — CID 23702039

IUPACpotassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+]
InChIInChI=1S/C16H12O8S2.K/c1-25(20,21)9-6-11-14(17)10-5-8(16(18)19)3-4-12(10)24-15(11)13(7-9)26(2,22)23;/h3-7H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyUXJXEZYJFMULCH-UHFFFAOYSA-M
MW434.49 g/mol
LogP-2.88
Rot. Bonds3

About potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate

potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate (PubChem CID 23702039) has the molecular formula C16H11KO8S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate.

Molecular Properties

Compound Namepotassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate
PubChem CID23702039
Molecular FormulaC16H11KO8S2
Molecular Weight434.49 g/mol
Exact Mass433.95
IUPAC Namepotassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate
SMILESCS(=O)(=O)c1cc(S(C)(=O)=O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+]
InChIInChI=1S/C16H12O8S2.K/c1-25(20,21)9-6-11-14(17)10-5-8(16(18)19)3-4-12(10)24-15(11)13(7-9)26(2,22)23;/h3-7H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyUXJXEZYJFMULCH-UHFFFAOYSA-M
XLogP-2.88
TPSA138.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate?
The IUPAC name of potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate (CID 23702039) is potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate.
What is the SMILES notation for potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate?
The canonical SMILES for potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate is CS(=O)(=O)c1cc(S(C)(=O)=O)c2oc3ccc(C(=O)[O-])cc3c(=O)c2c1.[K+].
What is the InChIKey of potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate?
The InChIKey is UXJXEZYJFMULCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O8S2.K/c1-25(20,21)9-6-11-14(17)10-5-8(16(18)19)3-4-12(10)24-15(11)13(7-9)26(2,22)23;/h3-7H,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate?
potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of -2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5,7-bis(methylsulfonyl)-9-oxoxanthene-2-carboxylate is sourced from PubChem (CID 23702039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).