[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate

C18H16O7S — CID 7198451

IUPAC[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
SMILESCOc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3oc2=O)cc1OC
InChIInChI=1S/C18H16O7S/c1-22-15-7-5-11(9-17(15)23-2)14-8-12-4-6-13(25-26(3,20)21)10-16(12)24-18(14)19/h4-10H,1-3H3
InChIKeyHPBUOANOMVZNGZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.82
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate

[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate (PubChem CID 7198451) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
PubChem CID7198451
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Name[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
SMILESCOc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3oc2=O)cc1OC
InChIInChI=1S/C18H16O7S/c1-22-15-7-5-11(9-17(15)23-2)14-8-12-4-6-13(25-26(3,20)21)10-16(12)24-18(14)19/h4-10H,1-3H3
InChIKeyHPBUOANOMVZNGZ-UHFFFAOYSA-N
XLogP2.82
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
CID 2064308
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
6-(3,4-dimethoxyphenyl)-3-phenylfuro[3,2-g]chromen-7-one
CID 4913756
7-(7-methoxy-2-oxochromen-3-yl)-4-methylchromen-2-one
CID 57040654

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate (CID 7198451) is [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate is COc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3oc2=O)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate?
The InChIKey is HPBUOANOMVZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-22-15-7-5-11(9-17(15)23-2)14-8-12-4-6-13(25-26(3,20)21)10-16(12)24-18(14)19/h4-10H,1-3H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate?
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate has a molecular weight of 376.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate is sourced from PubChem (CID 7198451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).