3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one

C19H16O7S — CID 22588241

IUPAC3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C19H16O7S/c1-24-13-7-8-17(25-2)18(10-13)27(22,23)11-15(20)14-9-12-5-3-4-6-16(12)26-19(14)21/h3-10H,11H2,1-2H3
InChIKeyMNLBKBCAEFZATB-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.47
Rot. Bonds6

About 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one

3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one (PubChem CID 22588241) has the molecular formula C19H16O7S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one
PubChem CID22588241
Molecular FormulaC19H16O7S
Molecular Weight388.40 g/mol
Exact Mass388.06
IUPAC Name3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C19H16O7S/c1-24-13-7-8-17(25-2)18(10-13)27(22,23)11-15(20)14-9-12-5-3-4-6-16(12)26-19(14)21/h3-10H,11H2,1-2H3
InChIKeyMNLBKBCAEFZATB-UHFFFAOYSA-N
XLogP2.47
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one (CID 22588241) is 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one is COc1ccc(OC)c(S(=O)(=O)CC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one?
The InChIKey is MNLBKBCAEFZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7S/c1-24-13-7-8-17(25-2)18(10-13)27(22,23)11-15(20)14-9-12-5-3-4-6-16(12)26-19(14)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one?
3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one has a molecular weight of 388.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)sulfonylacetyl]chromen-2-one is sourced from PubChem (CID 22588241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).