tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate

C16H21O5S+ — CID 90907290

IUPACtert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate
SMILES[CH2+]C(/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H21O5S/c1-13(12-15(17)20-16(2,3)4)10-11-22(18,19)21-14-8-6-5-7-9-14/h5-11,13H,1,12H2,2-4H3/q+1/b11-10+
InChIKeyRNWFVGJJEZPQAI-ZHACJKMWSA-N
MW325.41 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate

tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate (PubChem CID 90907290) has the molecular formula C16H21O5S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate
PubChem CID90907290
Molecular FormulaC16H21O5S+
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC Nametert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate
SMILES[CH2+]C(/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H21O5S/c1-13(12-15(17)20-16(2,3)4)10-11-22(18,19)21-14-8-6-5-7-9-14/h5-11,13H,1,12H2,2-4H3/q+1/b11-10+
InChIKeyRNWFVGJJEZPQAI-ZHACJKMWSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl (3S)-3-amino-7,7-dimethyl-5-oxooct-1-ene-1-sulfonate
CID 123221603
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
tert-butyl 3-phenyl-3-[1-phenylethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 19350235
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
tert-butyl 3-tert-butyl-7-phenoxyheptanoate
CID 71048741
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate?
The IUPAC name of tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate (CID 90907290) is tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate?
The canonical SMILES for tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate is [CH2+]C(/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate?
The InChIKey is RNWFVGJJEZPQAI-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21O5S/c1-13(12-15(17)20-16(2,3)4)10-11-22(18,19)21-14-8-6-5-7-9-14/h5-11,13H,1,12H2,2-4H3/q+1/b11-10+.
What are the key properties of tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate?
tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate has a molecular weight of 325.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-methyl-5-phenoxysulfonylpent-4-enoate is sourced from PubChem (CID 90907290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).