methanesulfonic acid;3-methyl-2-phenylchromen-4-one

C17H16O5S — CID 172814371

IUPACmethanesulfonic acid;3-methyl-2-phenylchromen-4-one
SMILESCS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)
InChIKeySPQDJPOEFIJXTJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.27
Rot. Bonds1

About methanesulfonic acid;3-methyl-2-phenylchromen-4-one

methanesulfonic acid;3-methyl-2-phenylchromen-4-one (PubChem CID 172814371) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is methanesulfonic acid;3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Namemethanesulfonic acid;3-methyl-2-phenylchromen-4-one
PubChem CID172814371
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Namemethanesulfonic acid;3-methyl-2-phenylchromen-4-one
SMILESCS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)
InChIKeySPQDJPOEFIJXTJ-UHFFFAOYSA-N
XLogP3.27
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
[2-hydroxy-5-(3-methyl-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 138612850
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
5-(3-methyl-4-oxochromen-2-yl)-1,3-benzodioxole-2-carboxylic acid
CID 10336351
3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324893
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
3-methyl-8-(methylamino)-2-phenylchromen-4-one
CID 19972540
2-phenyl-3-[(E)-2-phenylethenyl]chromen-4-one
CID 15461730
carbon monoxide;3-hydroxy-2-phenylchromen-4-one;technetium-99;hydrate
CID 46933843
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324902

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-methyl-2-phenylchromen-4-one?
The IUPAC name of methanesulfonic acid;3-methyl-2-phenylchromen-4-one (CID 172814371) is methanesulfonic acid;3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for methanesulfonic acid;3-methyl-2-phenylchromen-4-one?
The canonical SMILES for methanesulfonic acid;3-methyl-2-phenylchromen-4-one is CS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O.
What is the InChIKey of methanesulfonic acid;3-methyl-2-phenylchromen-4-one?
The InChIKey is SPQDJPOEFIJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;3-methyl-2-phenylchromen-4-one?
methanesulfonic acid;3-methyl-2-phenylchromen-4-one has a molecular weight of 332.38 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 172814371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).