ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate

C20H20O6S — CID 24581004

IUPACethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)cc1
InChIInChI=1S/C20H20O6S/c1-4-25-20(22)14-6-8-15(9-7-14)27(23,24)26-17-10-5-12(2)18-13(3)11-16(21)19(17)18/h5-10,13H,4,11H2,1-3H3
InChIKeyFJIYPGOCKPZUPU-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.63
Rot. Bonds5

About ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate

ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate (PubChem CID 24581004) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate
PubChem CID24581004
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Nameethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)cc1
InChIInChI=1S/C20H20O6S/c1-4-25-20(22)14-6-8-15(9-7-14)27(23,24)26-17-10-5-12(2)18-13(3)11-16(21)19(17)18/h5-10,13H,4,11H2,1-3H3
InChIKeyFJIYPGOCKPZUPU-UHFFFAOYSA-N
XLogP3.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate?
The IUPAC name of ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate (CID 24581004) is ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate.
What is the SMILES notation for ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate?
The canonical SMILES for ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)cc1.
What is the InChIKey of ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate?
The InChIKey is FJIYPGOCKPZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6S/c1-4-25-20(22)14-6-8-15(9-7-14)27(23,24)26-17-10-5-12(2)18-13(3)11-16(21)19(17)18/h5-10,13H,4,11H2,1-3H3.
What are the key properties of ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate?
ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate has a molecular weight of 388.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxysulfonyl]benzoate is sourced from PubChem (CID 24581004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).