3-[bis(benzenesulfonyl)-fluoromethyl]pentanal

C18H19FO5S2 — CID 135070963

IUPAC3-[bis(benzenesulfonyl)-fluoromethyl]pentanal
SMILESCCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19FO5S2/c1-2-15(13-14-20)18(19,25(21,22)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3
InChIKeyARJFJMDXUFHENN-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.17
Rot. Bonds8

About 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal

3-[bis(benzenesulfonyl)-fluoromethyl]pentanal (PubChem CID 135070963) has the molecular formula C18H19FO5S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal.

Molecular Properties

Compound Name3-[bis(benzenesulfonyl)-fluoromethyl]pentanal
PubChem CID135070963
Molecular FormulaC18H19FO5S2
Molecular Weight398.48 g/mol
Exact Mass398.07
IUPAC Name3-[bis(benzenesulfonyl)-fluoromethyl]pentanal
SMILESCCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19FO5S2/c1-2-15(13-14-20)18(19,25(21,22)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3
InChIKeyARJFJMDXUFHENN-UHFFFAOYSA-N
XLogP3.17
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 135019279
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135060781
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
CID 135060793
(3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methylbutanal
CID 135061127
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601
(E)-3-[bis(benzenesulfonyl)-fluoromethyl]hex-4-enal
CID 135070953

Frequently Asked Questions

What is the IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal?
The IUPAC name of 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal (CID 135070963) is 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal.
What is the SMILES notation for 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal?
The canonical SMILES for 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal is CCC(CC=O)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal?
The InChIKey is ARJFJMDXUFHENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S2/c1-2-15(13-14-20)18(19,25(21,22)16-9-5-3-6-10-16)26(23,24)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3.
What are the key properties of 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal?
3-[bis(benzenesulfonyl)-fluoromethyl]pentanal has a molecular weight of 398.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(benzenesulfonyl)-fluoromethyl]pentanal is sourced from PubChem (CID 135070963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).