(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate

C16H12O7S — CID 46886180

IUPAC(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2coc3cc(O)cc(O)c3c2=O)cc1
InChIInChI=1S/C16H12O7S/c1-9-2-4-11(5-3-9)24(20,21)23-14-8-22-13-7-10(17)6-12(18)15(13)16(14)19/h2-8,17-18H,1H3
InChIKeyVHRNBEHWNYPYLM-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.28
Rot. Bonds3

About (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate

(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate (PubChem CID 46886180) has the molecular formula C16H12O7S and a molecular weight of 348.33 g/mol. Its IUPAC name is (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
PubChem CID46886180
Molecular FormulaC16H12O7S
Molecular Weight348.33 g/mol
Exact Mass348.03
IUPAC Name(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2coc3cc(O)cc(O)c3c2=O)cc1
InChIInChI=1S/C16H12O7S/c1-9-2-4-11(5-3-9)24(20,21)23-14-8-22-13-7-10(17)6-12(18)15(13)16(14)19/h2-8,17-18H,1H3
InChIKeyVHRNBEHWNYPYLM-UHFFFAOYSA-N
XLogP2.28
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
CID 46886209
CID 66722646
CID 66722646
5,7-dihydroxy-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 152927752
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
5,7-dihydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
CID 71459473
[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate
CID 101485712
5,7-dihydroxy-4-oxochromene-3-carbaldehyde
CID 130033161
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 46879792
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205

Frequently Asked Questions

What is the IUPAC name of (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate (CID 46886180) is (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2coc3cc(O)cc(O)c3c2=O)cc1.
What is the InChIKey of (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate?
The InChIKey is VHRNBEHWNYPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7S/c1-9-2-4-11(5-3-9)24(20,21)23-14-8-22-13-7-10(17)6-12(18)15(13)16(14)19/h2-8,17-18H,1H3.
What are the key properties of (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate?
(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate has a molecular weight of 348.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 46886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).