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

C21H20F2O5S — CID 102141336

IUPACtert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C21H20F2O5S/c1-19(2,3)28-18(25)20(13-14-9-7-8-12-16(14)17(20)24)21(22,23)29(26,27)15-10-5-4-6-11-15/h4-12H,13H2,1-3H3
InChIKeyDSCKFESEPXIKJD-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.82
Rot. Bonds4

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

tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102141336) has the molecular formula C21H20F2O5S and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102141336
Molecular FormulaC21H20F2O5S
Molecular Weight422.45 g/mol
Exact Mass422.10
IUPAC Nametert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C21H20F2O5S/c1-19(2,3)28-18(25)20(13-14-9-7-8-12-16(14)17(20)24)21(22,23)29(26,27)15-10-5-4-6-11-15/h4-12H,13H2,1-3H3
InChIKeyDSCKFESEPXIKJD-UHFFFAOYSA-N
XLogP3.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.82
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 tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (CID 102141336) is tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is DSCKFESEPXIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O5S/c1-19(2,3)28-18(25)20(13-14-9-7-8-12-16(14)17(20)24)21(22,23)29(26,27)15-10-5-4-6-11-15/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).