[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate

C22H28O4S2 — CID 134884602

IUPAC[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate
SMILESCCCC/C=C(\C(CCc1ccccc1)OS(C)(=O)=O)S(=O)c1ccccc1
InChIInChI=1S/C22H28O4S2/c1-3-4-7-16-22(27(23)20-14-10-6-11-15-20)21(26-28(2,24)25)18-17-19-12-8-5-9-13-19/h5-6,8-16,21H,3-4,7,17-18H2,1-2H3/b22-16+
InChIKeyFXMDSZPBLJQEBX-CJLVFECKSA-N
MW420.60 g/mol
LogP4.85
Rot. Bonds11

About [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate

[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate (PubChem CID 134884602) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate
PubChem CID134884602
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate
SMILESCCCC/C=C(\C(CCc1ccccc1)OS(C)(=O)=O)S(=O)c1ccccc1
InChIInChI=1S/C22H28O4S2/c1-3-4-7-16-22(27(23)20-14-10-6-11-15-20)21(26-28(2,24)25)18-17-19-12-8-5-9-13-19/h5-6,8-16,21H,3-4,7,17-18H2,1-2H3/b22-16+
InChIKeyFXMDSZPBLJQEBX-CJLVFECKSA-N
XLogP4.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
4-(4-Methanesulfonyl-phenyl)-3-phenyl-5H-[1,2]oxathiole 2-oxide
CID 11450459
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
Octane-1,8-diol ditosylate
CID 11775401
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
1-(2-Tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
CID 154711756
6,6-Difluoro-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297727
(E)-4-(benzenesulfonyl)-1-phenylbut-3-en-1-ol
CID 13446897
1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
(E)-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
CID 14296283

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate?
The IUPAC name of [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate (CID 134884602) is [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate.
What is the SMILES notation for [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate?
The canonical SMILES for [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate is CCCC/C=C(\C(CCc1ccccc1)OS(C)(=O)=O)S(=O)c1ccccc1.
What is the InChIKey of [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate?
The InChIKey is FXMDSZPBLJQEBX-CJLVFECKSA-N. The full InChI is InChI=1S/C22H28O4S2/c1-3-4-7-16-22(27(23)20-14-10-6-11-15-20)21(26-28(2,24)25)18-17-19-12-8-5-9-13-19/h5-6,8-16,21H,3-4,7,17-18H2,1-2H3/b22-16+.
What are the key properties of [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate?
[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate has a molecular weight of 420.60 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate is sourced from PubChem (CID 134884602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).