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

C15H25F5O2S — CID 142648287

IUPAC2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
SMILESCCCCC(CCCCSCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H25F5O2S/c1-2-3-7-12(13(21)22)8-4-5-10-23-11-6-9-14(16,17)15(18,19)20/h12H,2-11H2,1H3,(H,21,22)
InChIKeyHNYVEEMVZMHTLT-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.76
Rot. Bonds13

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

2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid (PubChem CID 142648287) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
PubChem CID142648287
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
SMILESCCCCC(CCCCSCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H25F5O2S/c1-2-3-7-12(13(21)22)8-4-5-10-23-11-6-9-14(16,17)15(18,19)20/h12H,2-11H2,1H3,(H,21,22)
InChIKeyHNYVEEMVZMHTLT-UHFFFAOYSA-N
XLogP5.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.76
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

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
8-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfanyl)octanoic acid
CID 85828440
2,2-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)hexanoic acid
CID 85970252
4-Methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
CID 87339691
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
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-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoic acid
CID 87340067
2-(4,4,5,5,6,6,7,7,7-Nonafluoroheptylsulfanyl)hexanoic acid
CID 87340080
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?
The IUPAC name of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid (CID 142648287) is 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?
The canonical SMILES for 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid is CCCCC(CCCCSCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid?
The InChIKey is HNYVEEMVZMHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-2-3-7-12(13(21)22)8-4-5-10-23-11-6-9-14(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-pentafluoropentylsulfanyl)hexanoic acid?
2-butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid has a molecular weight of 364.42 g/mol, XLogP of 5.76, 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-pentafluoropentylsulfanyl)hexanoic acid is sourced from PubChem (CID 142648287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).