7-hydroxy-4-methylchromen-2-one;methanesulfonic acid

C11H12O6S — CID 88677960

IUPAC7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C10H8O3.CH4O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-5(2,3)4/h2-5,11H,1H3;1H3,(H,2,3,4)
InChIKeyIPISEXIREPQUOY-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.31
Rot. Bonds

About 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid

7-hydroxy-4-methylchromen-2-one;methanesulfonic acid (PubChem CID 88677960) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid.

Molecular Properties

Compound Name7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
PubChem CID88677960
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C10H8O3.CH4O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-5(2,3)4/h2-5,11H,1H3;1H3,(H,2,3,4)
InChIKeyIPISEXIREPQUOY-UHFFFAOYSA-N
XLogP1.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292
7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
CID 87246461
4-amino-7-hydroxychromen-2-one
CID 5403605
(4-methyl-2-oxo-6-sulfooxychromen-7-yl) hydrogen sulfate
CID 13963
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one
CID 174709823
CID 89064299
CID 89064299
4-chlorobenzenesulfonic acid;4-ethyl-7-hydroxychromen-2-one
CID 88725948
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-(dimethylsulfamoylamino)-4-methyl-2-oxochromene
CID 110734309

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid?
The IUPAC name of 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid (CID 88677960) is 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid.
What is the SMILES notation for 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid?
The canonical SMILES for 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid?
The InChIKey is IPISEXIREPQUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.CH4O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;1-5(2,3)4/h2-5,11H,1H3;1H3,(H,2,3,4).
What are the key properties of 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid?
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid has a molecular weight of 272.28 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methylchromen-2-one;methanesulfonic acid is sourced from PubChem (CID 88677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).