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

C20H18F2O5S — CID 102141335

IUPACpropan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H18F2O5S/c1-13(2)27-18(24)19(12-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h3-11,13H,12H2,1-2H3
InChIKeyLZXBTDNGGLEBGQ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.43
Rot. Bonds5

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

propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102141335) has the molecular formula C20H18F2O5S and a molecular weight of 408.42 g/mol. Its IUPAC name is propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102141335
Molecular FormulaC20H18F2O5S
Molecular Weight408.42 g/mol
Exact Mass408.08
IUPAC Namepropan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H18F2O5S/c1-13(2)27-18(24)19(12-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h3-11,13H,12H2,1-2H3
InChIKeyLZXBTDNGGLEBGQ-UHFFFAOYSA-N
XLogP3.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.43
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 propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate (CID 102141335) is propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is CC(C)OC(=O)C1(C(F)(F)S(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is LZXBTDNGGLEBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O5S/c1-13(2)27-18(24)19(12-14-8-6-7-11-16(14)17(19)23)20(21,22)28(25,26)15-9-4-3-5-10-15/h3-11,13H,12H2,1-2H3.
What are the key properties of propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate?
propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[benzenesulfonyl(difluoro)methyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102141335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).