(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate

C22H16O6S — CID 2528551

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1
InChIInChI=1S/C22H16O6S/c1-29(25,26)17-7-4-6-15(11-17)22(24)27-13-16-12-20(23)28-19-10-9-14-5-2-3-8-18(14)21(16)19/h2-12H,13H2,1H3
InChIKeyGTQBVLGQIKMXIL-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.71
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate (PubChem CID 2528551) has the molecular formula C22H16O6S and a molecular weight of 408.43 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
PubChem CID2528551
Molecular FormulaC22H16O6S
Molecular Weight408.43 g/mol
Exact Mass408.07
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1
InChIInChI=1S/C22H16O6S/c1-29(25,26)17-7-4-6-15(11-17)22(24)27-13-16-12-20(23)28-19-10-9-14-5-2-3-8-18(14)21(16)19/h2-12H,13H2,1H3
InChIKeyGTQBVLGQIKMXIL-UHFFFAOYSA-N
XLogP3.71
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate (CID 2528551) is (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate?
The InChIKey is GTQBVLGQIKMXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6S/c1-29(25,26)17-7-4-6-15(11-17)22(24)27-13-16-12-20(23)28-19-10-9-14-5-2-3-8-18(14)21(16)19/h2-12H,13H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate has a molecular weight of 408.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).