[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate

C13H23FO3S — CID 14821671

IUPAC[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate
SMILESCCCCCCS(=O)/C(F)=C/COC(=O)CCC
InChIInChI=1S/C13H23FO3S/c1-3-5-6-7-11-18(16)12(14)9-10-17-13(15)8-4-2/h9H,3-8,10-11H2,1-2H3/b12-9+
InChIKeyDUUKVDSSUZZFJN-FMIVXFBMSA-N
MW278.39 g/mol
LogP3.47
Rot. Bonds10

About [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate

[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate (PubChem CID 14821671) has the molecular formula C13H23FO3S and a molecular weight of 278.39 g/mol. Its IUPAC name is [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate
PubChem CID14821671
Molecular FormulaC13H23FO3S
Molecular Weight278.39 g/mol
Exact Mass278.14
IUPAC Name[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate
SMILESCCCCCCS(=O)/C(F)=C/COC(=O)CCC
InChIInChI=1S/C13H23FO3S/c1-3-5-6-7-11-18(16)12(14)9-10-17-13(15)8-4-2/h9H,3-8,10-11H2,1-2H3/b12-9+
InChIKeyDUUKVDSSUZZFJN-FMIVXFBMSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one
CID 173393244
3,3-difluoroprop-2-enyl hexanoate
CID 555121
3-octylsulfinylbut-2-enyl acetate
CID 57319580
[(E)-dec-2-enyl] butanoate
CID 91749795
pentadecyl butanoate
CID 560582
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
butane;dodecyl butanoate
CID 91569021
but-2-enyl octanoate
CID 141242223
pentyl butanoate
CID 10890
4-butanoyloxybutyl heptanoate
CID 176849500
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324

Frequently Asked Questions

What is the IUPAC name of [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate?
The IUPAC name of [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate (CID 14821671) is [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate.
What is the SMILES notation for [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate?
The canonical SMILES for [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate is CCCCCCS(=O)/C(F)=C/COC(=O)CCC.
What is the InChIKey of [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate?
The InChIKey is DUUKVDSSUZZFJN-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H23FO3S/c1-3-5-6-7-11-18(16)12(14)9-10-17-13(15)8-4-2/h9H,3-8,10-11H2,1-2H3/b12-9+.
What are the key properties of [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate?
[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate has a molecular weight of 278.39 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate is sourced from PubChem (CID 14821671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).