ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate

C19H16F2O5S — CID 102141333

IUPACethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C19H16F2O5S/c1-2-26-17(23)18(12-13-8-6-7-11-15(13)16(18)22)19(20,21)27(24,25)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyAMZKNUQOVJQMFM-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate

ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102141333) has the molecular formula C19H16F2O5S and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102141333
Molecular FormulaC19H16F2O5S
Molecular Weight394.40 g/mol
Exact Mass394.07
IUPAC Nameethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C19H16F2O5S/c1-2-26-17(23)18(12-13-8-6-7-11-15(13)16(18)22)19(20,21)27(24,25)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyAMZKNUQOVJQMFM-UHFFFAOYSA-N
XLogP3.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (CID 102141333) is ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is AMZKNUQOVJQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O5S/c1-2-26-17(23)18(12-13-8-6-7-11-15(13)16(18)22)19(20,21)27(24,25)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102141333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).