potassium (2-oxochromen-7-yl) sulfate

C9H5KO6S — CID 46781774

IUPACpotassium (2-oxochromen-7-yl) sulfate
SMILESO=c1cc[13c]2[13cH][13cH][13c](OS(=O)(=O)[O-])[13cH][13c]2o1.[K+]
InChIInChI=1S/C9H6O6S.K/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;/h1-5H,(H,11,12,13);/q;+1/p-1/i1+1,3+1,5+1,6+1,7+1,8+1;
InChIKeySVUZPRLQAASRKC-CVLAVSJCSA-M
MW286.25 g/mol
LogP-2.36
Rot. Bonds2

About potassium (2-oxochromen-7-yl) sulfate

potassium (2-oxochromen-7-yl) sulfate (PubChem CID 46781774) has the molecular formula C9H5KO6S and a molecular weight of 286.25 g/mol. Its IUPAC name is potassium (2-oxochromen-7-yl) sulfate.

Molecular Properties

Compound Namepotassium (2-oxochromen-7-yl) sulfate
PubChem CID46781774
Molecular FormulaC9H5KO6S
Molecular Weight286.25 g/mol
Exact Mass285.96
IUPAC Namepotassium (2-oxochromen-7-yl) sulfate
SMILESO=c1cc[13c]2[13cH][13cH][13c](OS(=O)(=O)[O-])[13cH][13c]2o1.[K+]
InChIInChI=1S/C9H6O6S.K/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;/h1-5H,(H,11,12,13);/q;+1/p-1/i1+1,3+1,5+1,6+1,7+1,8+1;
InChIKeySVUZPRLQAASRKC-CVLAVSJCSA-M
XLogP-2.36
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
(2-oxochromen-7-yl) hypoiodite
CID 138751183
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426
(2-oxochromen-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 32938367
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(2-oxochromen-7-yl) 2-bromo-4-methylbenzenesulfonate
CID 52567605
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
7-ethynoxychromen-2-one
CID 167427809
(2-oxochromen-7-yl) 3-carbonochloridoylbenzenesulfonate
CID 154368446
7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
CID 87315248

Frequently Asked Questions

What is the IUPAC name of potassium (2-oxochromen-7-yl) sulfate?
The IUPAC name of potassium (2-oxochromen-7-yl) sulfate (CID 46781774) is potassium (2-oxochromen-7-yl) sulfate.
What is the SMILES notation for potassium (2-oxochromen-7-yl) sulfate?
The canonical SMILES for potassium (2-oxochromen-7-yl) sulfate is O=c1cc[13c]2[13cH][13cH][13c](OS(=O)(=O)[O-])[13cH][13c]2o1.[K+].
What is the InChIKey of potassium (2-oxochromen-7-yl) sulfate?
The InChIKey is SVUZPRLQAASRKC-CVLAVSJCSA-M. The full InChI is InChI=1S/C9H6O6S.K/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;/h1-5H,(H,11,12,13);/q;+1/p-1/i1+1,3+1,5+1,6+1,7+1,8+1;.
What are the key properties of potassium (2-oxochromen-7-yl) sulfate?
potassium (2-oxochromen-7-yl) sulfate has a molecular weight of 286.25 g/mol, XLogP of -2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2-oxochromen-7-yl) sulfate is sourced from PubChem (CID 46781774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).