tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate

C22H26O4S — CID 101039858

IUPACtert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate
SMILESC/C=C/CC(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-5-6-12-20(27(24,25)19-10-8-7-9-11-19)17-13-15-18(16-14-17)21(23)26-22(2,3)4/h5-11,13-16,20H,12H2,1-4H3/b6-5+
InChIKeyZLYDCOOMVCNZPV-AATRIKPKSA-N
MW386.51 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate

tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate (PubChem CID 101039858) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate
PubChem CID101039858
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Nametert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate
SMILESC/C=C/CC(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26O4S/c1-5-6-12-20(27(24,25)19-10-8-7-9-11-19)17-13-15-18(16-14-17)21(23)26-22(2,3)4/h5-11,13-16,20H,12H2,1-4H3/b6-5+
InChIKeyZLYDCOOMVCNZPV-AATRIKPKSA-N
XLogP5.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
CID 100939626
CID 162139404
CID 162139404
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate?
The IUPAC name of tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate (CID 101039858) is tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate?
The canonical SMILES for tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate is C/C=C/CC(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate?
The InChIKey is ZLYDCOOMVCNZPV-AATRIKPKSA-N. The full InChI is InChI=1S/C22H26O4S/c1-5-6-12-20(27(24,25)19-10-8-7-9-11-19)17-13-15-18(16-14-17)21(23)26-22(2,3)4/h5-11,13-16,20H,12H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate?
tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate has a molecular weight of 386.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate is sourced from PubChem (CID 101039858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).