3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one

C22H22O6S — CID 7246143

IUPAC3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12
InChIInChI=1S/C22H22O6S/c1-22(2,3)15-8-10-16(11-9-15)29(25,26)13-18(23)17-12-14-6-5-7-19(27-4)20(14)28-21(17)24/h5-12H,13H2,1-4H3
InChIKeyZKJGNNCKHCJWHM-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.76
Rot. Bonds5

About 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one

3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one (PubChem CID 7246143) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one
PubChem CID7246143
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Name3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12
InChIInChI=1S/C22H22O6S/c1-22(2,3)15-8-10-16(11-9-15)29(25,26)13-18(23)17-12-14-6-5-7-19(27-4)20(14)28-21(17)24/h5-12H,13H2,1-4H3
InChIKeyZKJGNNCKHCJWHM-UHFFFAOYSA-N
XLogP3.76
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.76
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 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one (CID 7246143) is 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one?
The InChIKey is ZKJGNNCKHCJWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S/c1-22(2,3)15-8-10-16(11-9-15)29(25,26)13-18(23)17-12-14-6-5-7-19(27-4)20(14)28-21(17)24/h5-12H,13H2,1-4H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one?
3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one has a molecular weight of 414.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)sulfonylacetyl]-8-methoxychromen-2-one is sourced from PubChem (CID 7246143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).