[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene

C23H28O3S — CID 102507667

IUPAC[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene
SMILESCCCCC/C=C/CO[C@@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O3S/c1-2-3-4-5-6-13-19-26-23(21-14-9-7-10-15-21)18-20-27(24,25)22-16-11-8-12-17-22/h6-18,20,23H,2-5,19H2,1H3/b13-6+,20-18+/t23-/m0/s1
InChIKeyASKCTGUSMFXQBS-NKLATPLJSA-N
MW384.54 g/mol
LogP5.87
Rot. Bonds11

About [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene

[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene (PubChem CID 102507667) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene.

Molecular Properties

Compound Name[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene
PubChem CID102507667
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene
SMILESCCCCC/C=C/CO[C@@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O3S/c1-2-3-4-5-6-13-19-26-23(21-14-9-7-10-15-21)18-20-27(24,25)22-16-11-8-12-17-22/h6-18,20,23H,2-5,19H2,1H3/b13-6+,20-18+/t23-/m0/s1
InChIKeyASKCTGUSMFXQBS-NKLATPLJSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(benzenesulfonyl)-1-phenylprop-2-enoxy]methylbenzene
CID 134898677
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
[(E)-non-3-enyl] benzenesulfonate
CID 102487248
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
octadec-3-en-2-ylbenzene
CID 140717946
dodec-3-en-2-ylbenzene
CID 140717956
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
benzenesulfonyl icos-2-enoate
CID 142647317
(E)-1-phenyloct-2-en-1-ol
CID 10822082
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
[(1Z,7E,9Z)-undeca-1,7,9-trienyl]sulfonylbenzene
CID 134980499

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene?
The IUPAC name of [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene (CID 102507667) is [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene.
What is the SMILES notation for [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene?
The canonical SMILES for [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene is CCCCC/C=C/CO[C@@H](/C=C/S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene?
The InChIKey is ASKCTGUSMFXQBS-NKLATPLJSA-N. The full InChI is InChI=1S/C23H28O3S/c1-2-3-4-5-6-13-19-26-23(21-14-9-7-10-15-21)18-20-27(24,25)22-16-11-8-12-17-22/h6-18,20,23H,2-5,19H2,1H3/b13-6+,20-18+/t23-/m0/s1.
What are the key properties of [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene?
[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene has a molecular weight of 384.54 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene is sourced from PubChem (CID 102507667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).