[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate

C16H12O7S — CID 138612850

IUPAC[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESCc1c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2ccccc2c1=O
InChIInChI=1S/C16H12O7S/c1-9-15(18)11-4-2-3-5-13(11)22-16(9)10-6-7-12(17)14(8-10)23-24(19,20)21/h2-8,17H,1H3,(H,19,20,21)
InChIKeyCLNQOOICVNZWPP-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.66
Rot. Bonds3

About [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate

[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate (PubChem CID 138612850) has the molecular formula C16H12O7S and a molecular weight of 348.33 g/mol. Its IUPAC name is [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
PubChem CID138612850
Molecular FormulaC16H12O7S
Molecular Weight348.33 g/mol
Exact Mass348.03
IUPAC Name[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
SMILESCc1c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2ccccc2c1=O
InChIInChI=1S/C16H12O7S/c1-9-15(18)11-4-2-3-5-13(11)22-16(9)10-6-7-12(17)14(8-10)23-24(19,20)21/h2-8,17H,1H3,(H,19,20,21)
InChIKeyCLNQOOICVNZWPP-UHFFFAOYSA-N
XLogP2.66
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;3-methyl-2-phenylchromen-4-one
CID 172814371
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
CID 10336351
magnesium 2-(3,4-dimethylphenyl)-3-hydroxychromen-4-one
CID 19939019
2-[3-(3-aminopentan-3-yl)-4-methoxyphenyl]-3-methylchromen-4-one;hydrochloride
CID 23622392
2-(3-hydroxy-4-methylphenyl)-3,7-dimethylchromen-4-one
CID 90834685
[6-(3-methyl-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 10349999
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate (CID 138612850) is [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate is Cc1c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2ccccc2c1=O.
What is the InChIKey of [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
The InChIKey is CLNQOOICVNZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7S/c1-9-15(18)11-4-2-3-5-13(11)22-16(9)10-6-7-12(17)14(8-10)23-24(19,20)21/h2-8,17H,1H3,(H,19,20,21).
What are the key properties of [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate?
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate has a molecular weight of 348.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate is sourced from PubChem (CID 138612850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).