8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one

C19H18O6S — CID 7245933

IUPAC8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
SMILESCCOc1ccc(S(=O)(=O)c2cc3cccc(OCC)c3oc2=O)cc1
InChIInChI=1S/C19H18O6S/c1-3-23-14-8-10-15(11-9-14)26(21,22)17-12-13-6-5-7-16(24-4-2)18(13)25-19(17)20/h5-12H,3-4H2,1-2H3
InChIKeyISUWDIUIMRIKMA-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.42
Rot. Bonds6

About 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one

8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one (PubChem CID 7245933) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
PubChem CID7245933
Molecular FormulaC19H18O6S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Name8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
SMILESCCOc1ccc(S(=O)(=O)c2cc3cccc(OCC)c3oc2=O)cc1
InChIInChI=1S/C19H18O6S/c1-3-23-14-8-10-15(11-9-14)26(21,22)17-12-13-6-5-7-16(24-4-2)18(13)25-19(17)20/h5-12H,3-4H2,1-2H3
InChIKeyISUWDIUIMRIKMA-UHFFFAOYSA-N
XLogP3.42
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one?
The IUPAC name of 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one (CID 7245933) is 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one?
The canonical SMILES for 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one is CCOc1ccc(S(=O)(=O)c2cc3cccc(OCC)c3oc2=O)cc1.
What is the InChIKey of 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one?
The InChIKey is ISUWDIUIMRIKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6S/c1-3-23-14-8-10-15(11-9-14)26(21,22)17-12-13-6-5-7-16(24-4-2)18(13)25-19(17)20/h5-12H,3-4H2,1-2H3.
What are the key properties of 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one?
8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one has a molecular weight of 374.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 7245933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).