(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate

C20H20O7S — CID 8823391

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H20O7S/c1-5-13-9-15-12(2)8-20(21)26-18(15)11-17(13)27-28(22,23)19-10-14(24-3)6-7-16(19)25-4/h6-11H,5H2,1-4H3
InChIKeyGJZOWPQHVKQAGQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.45
Rot. Bonds6

About (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate (PubChem CID 8823391) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
PubChem CID8823391
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H20O7S/c1-5-13-9-15-12(2)8-20(21)26-18(15)11-17(13)27-28(22,23)19-10-14(24-3)6-7-16(19)25-4/h6-11H,5H2,1-4H3
InChIKeyGJZOWPQHVKQAGQ-UHFFFAOYSA-N
XLogP3.45
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.45
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

(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
CID 8823386
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 10002406
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate (CID 8823391) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate is CCc1cc2c(C)cc(=O)oc2cc1OS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is GJZOWPQHVKQAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7S/c1-5-13-9-15-12(2)8-20(21)26-18(15)11-17(13)27-28(22,23)19-10-14(24-3)6-7-16(19)25-4/h6-11H,5H2,1-4H3.
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 404.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 8823391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).