2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal

C18H26BrFO3S — CID 11166084

IUPAC2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1CBr
InChIInChI=1S/C18H26BrFO3S/c1-3-5-9-18(13-21,10-6-4-2)14-24(22,23)17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3
InChIKeyFKXIMYKAQIOCGS-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.06
Rot. Bonds11

About 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal

2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal (PubChem CID 11166084) has the molecular formula C18H26BrFO3S and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal
PubChem CID11166084
Molecular FormulaC18H26BrFO3S
Molecular Weight421.37 g/mol
Exact Mass420.08
IUPAC Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1CBr
InChIInChI=1S/C18H26BrFO3S/c1-3-5-9-18(13-21,10-6-4-2)14-24(22,23)17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3
InChIKeyFKXIMYKAQIOCGS-UHFFFAOYSA-N
XLogP5.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 138972116
CID 138972116
CID 11326717
CID 11326717
CID 22325259
CID 22325259
CID 53652551
CID 53652551
CID 58126839
CID 58126839
CID 58126946
CID 58126946
CID 58126952
CID 58126952
CID 59108979
CID 59108979
CID 60105835
CID 60105835
CID 88212733
CID 88212733
CID 88381307
CID 88381307
CID 91449694
CID 91449694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal?
The IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal (CID 11166084) is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal?
The canonical SMILES for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1CBr.
What is the InChIKey of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal?
The InChIKey is FKXIMYKAQIOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFO3S/c1-3-5-9-18(13-21,10-6-4-2)14-24(22,23)17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal?
2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal has a molecular weight of 421.37 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexanal is sourced from PubChem (CID 11166084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).