tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate

C24H26O5S — CID 16658429

IUPACtert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C/C=C/CS(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C24H26O5S/c1-23(2,3)29-22(26)24(17-18-11-7-8-14-20(18)21(24)25)15-9-10-16-30(27,28)19-12-5-4-6-13-19/h4-14H,15-17H2,1-3H3/b10-9+/t24-/m1/s1
InChIKeyFHRWWRQFZBLYRP-HBRDYDSTSA-N
MW426.53 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate

tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 16658429) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID16658429
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Nametert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C/C=C/CS(=O)(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C24H26O5S/c1-23(2,3)29-22(26)24(17-18-11-7-8-14-20(18)21(24)25)15-9-10-16-30(27,28)19-12-5-4-6-13-19/h4-14H,15-17H2,1-3H3/b10-9+/t24-/m1/s1
InChIKeyFHRWWRQFZBLYRP-HBRDYDSTSA-N
XLogP4.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.17
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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Related Compounds

tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
tert-butyl (2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-1H-indene-2-carboxylate
CID 122381333
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 138981235
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196
(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
CID 102600152
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate (CID 16658429) is tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(C/C=C/CS(=O)(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is FHRWWRQFZBLYRP-HBRDYDSTSA-N. The full InChI is InChI=1S/C24H26O5S/c1-23(2,3)29-22(26)24(17-18-11-7-8-14-20(18)21(24)25)15-9-10-16-30(27,28)19-12-5-4-6-13-19/h4-14H,15-17H2,1-3H3/b10-9+/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 426.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 16658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).