tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate

C23H22O5S — CID 102157974

IUPACtert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#CC2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H22O5S/c1-16-9-11-18(12-10-16)29(26,27)14-13-23(21(25)28-22(2,3)4)15-17-7-5-6-8-19(17)20(23)24/h5-12H,15H2,1-4H3
InChIKeyJNOFJNQMTFRWNW-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate

tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102157974) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102157974
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Nametert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#CC2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H22O5S/c1-16-9-11-18(12-10-16)29(26,27)14-13-23(21(25)28-22(2,3)4)15-17-7-5-6-8-19(17)20(23)24/h5-12H,15H2,1-4H3
InChIKeyJNOFJNQMTFRWNW-UHFFFAOYSA-N
XLogP3.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 24894847
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate (CID 102157974) is tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate is Cc1ccc(S(=O)(=O)C#CC2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is JNOFJNQMTFRWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-16-9-11-18(12-10-16)29(26,27)14-13-23(21(25)28-22(2,3)4)15-17-7-5-6-8-19(17)20(23)24/h5-12H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102157974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).