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

C23H22O5S — CID 134831031

IUPACtert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#C[C@@]2(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/t23-/m1/s1
InChIKeyJNOFJNQMTFRWNW-HSZRJFAPSA-N
MW410.49 g/mol
LogP3.50
Rot. Bonds2

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

tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 134831031) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID134831031
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Nametert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C#C[C@@]2(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/t23-/m1/s1
InChIKeyJNOFJNQMTFRWNW-HSZRJFAPSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate (CID 134831031) is tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate is Cc1ccc(S(=O)(=O)C#C[C@@]2(C(=O)OC(C)(C)C)Cc3ccccc3C2=O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is JNOFJNQMTFRWNW-HSZRJFAPSA-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/t23-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2S)-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 (2S)-2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134831031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).