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

C20H16F2O5S — CID 102141337

IUPACprop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESC=CCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H16F2O5S/c1-2-12-27-18(24)19(13-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h2-11H,1,12-13H2
InChIKeyKEXZLWGLDJRFKJ-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.21
Rot. Bonds6

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

prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102141337) has the molecular formula C20H16F2O5S and a molecular weight of 406.41 g/mol. Its IUPAC name is prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102141337
Molecular FormulaC20H16F2O5S
Molecular Weight406.41 g/mol
Exact Mass406.07
IUPAC Nameprop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESC=CCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H16F2O5S/c1-2-12-27-18(24)19(13-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h2-11H,1,12-13H2
InChIKeyKEXZLWGLDJRFKJ-UHFFFAOYSA-N
XLogP3.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (CID 102141337) is prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is C=CCOC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is KEXZLWGLDJRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5S/c1-2-12-27-18(24)19(13-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h2-11H,1,12-13H2.
What are the key properties of prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102141337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).