(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal

C19H19FO5S2 — CID 135070953

IUPAC(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
SMILESC/C=C/C(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h2-13,15-16H,14H2,1H3/b9-2+
InChIKeyCSAXUROZOPKSDJ-XNWCZRBMSA-N
MW410.49 g/mol
LogP3.34
Rot. Bonds8

About (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal

(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal (PubChem CID 135070953) has the molecular formula C19H19FO5S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal.

Molecular Properties

Compound Name(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
PubChem CID135070953
Molecular FormulaC19H19FO5S2
Molecular Weight410.49 g/mol
Exact Mass410.07
IUPAC Name(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
SMILESC/C=C/C(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h2-13,15-16H,14H2,1H3/b9-2+
InChIKeyCSAXUROZOPKSDJ-XNWCZRBMSA-N
XLogP3.34
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[Bis(benzenesulfonyl)-fluoromethyl]pentanal
CID 135070963
(E,3S)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 44208037
[(E,2S)-1-(benzenesulfonyl)-2-ethenyl-1-fluoropent-3-enyl]sulfonylbenzene
CID 44519651
[(2R)-1-(benzenesulfonyl)-1-fluoro-2-methylbut-3-enyl]sulfonylbenzene
CID 44519652
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclopentan-1-one
CID 101477175
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
[(E)-1-(benzenesulfonyl)-1-fluoropent-3-enyl]sulfonylbenzene
CID 101784110
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
[1-(Benzenesulfonyl)-1-fluoro-6,6-dimethylhepta-3,4-dienyl]sulfonylbenzene
CID 102169984
[1-(Benzenesulfonyl)-1-fluoro-3,5-dimethylhexa-3,4-dienyl]sulfonylbenzene
CID 102169991
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279

Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal?
The IUPAC name of (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal (CID 135070953) is (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal.
What is the SMILES notation for (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal?
The canonical SMILES for (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal is C/C=C/C(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal?
The InChIKey is CSAXUROZOPKSDJ-XNWCZRBMSA-N. The full InChI is InChI=1S/C19H19FO5S2/c1-2-9-16(14-15-21)19(20,26(22,23)17-10-5-3-6-11-17)27(24,25)18-12-7-4-8-13-18/h2-13,15-16H,14H2,1H3/b9-2+.
What are the key properties of (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal?
(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal has a molecular weight of 410.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal is sourced from PubChem (CID 135070953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).