2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid

C15H25F5O3S — CID 141018072

IUPAC2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid
SMILESCCCCC(CCCCS(=O)CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H25F5O3S/c1-2-3-7-12(13(21)22)8-4-5-10-24(23)11-6-9-14(16,17)15(18,19)20/h12H,2-11H2,1H3,(H,21,22)
InChIKeyIABQZZFGDXIWBF-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.77
Rot. Bonds13

About 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid

2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid (PubChem CID 141018072) has the molecular formula C15H25F5O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid.

Molecular Properties

Compound Name2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid
PubChem CID141018072
Molecular FormulaC15H25F5O3S
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid
SMILESCCCCC(CCCCS(=O)CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H25F5O3S/c1-2-3-7-12(13(21)22)8-4-5-10-24(23)11-6-9-14(16,17)15(18,19)20/h12H,2-11H2,1H3,(H,21,22)
InChIKeyIABQZZFGDXIWBF-UHFFFAOYSA-N
XLogP4.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
4-Methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
CID 87339691
2-(5,5,6,6,7,7,7-Heptafluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339849
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
4-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
CID 87340056
4-Methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
CID 87340265
2-(6,6-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340380

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid?
The IUPAC name of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid (CID 141018072) is 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid.
What is the SMILES notation for 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid?
The canonical SMILES for 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid is CCCCC(CCCCS(=O)CCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid?
The InChIKey is IABQZZFGDXIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O3S/c1-2-3-7-12(13(21)22)8-4-5-10-24(23)11-6-9-14(16,17)15(18,19)20/h12H,2-11H2,1H3,(H,21,22).
What are the key properties of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid?
2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid has a molecular weight of 380.42 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid is sourced from PubChem (CID 141018072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).