(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate

C22H16O5S — CID 2291880

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H16O5S/c1-15-20(27-28(24,25)17-10-6-3-7-11-17)13-12-18-19(14-21(23)26-22(15)18)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyOZHRRMFOACYSFD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.54
Rot. Bonds4

About (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate

(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate (PubChem CID 2291880) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
PubChem CID2291880
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
SMILESCc1c(OS(=O)(=O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H16O5S/c1-15-20(27-28(24,25)17-10-6-3-7-11-17)13-12-18-19(14-21(23)26-22(15)18)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyOZHRRMFOACYSFD-UHFFFAOYSA-N
XLogP4.54
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
8-methyl-4-phenyl-7-quinazolin-4-yloxychromen-2-one
CID 24661852
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162901540
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
[4-(chloromethyl)-8-methyl-2-oxochromen-7-yl] 4-methoxybenzenesulfonate
CID 71600441
8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
CID 46933175
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
CID 4071237
(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 42923081
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate (CID 2291880) is (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate is Cc1c(OS(=O)(=O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate?
The InChIKey is OZHRRMFOACYSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-15-20(27-28(24,25)17-10-6-3-7-11-17)13-12-18-19(14-21(23)26-22(15)18)16-8-4-2-5-9-16/h2-14H,1H3.
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate has a molecular weight of 392.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate is sourced from PubChem (CID 2291880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).