2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid

C12H19F5O2S — CID 87340824

IUPAC2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-2-3-6-9(10(18)19)20-8-5-4-7-11(13,14)12(15,16)17/h9H,2-8H2,1H3,(H,18,19)
InChIKeyHETKCBNLYGFRAS-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.73
Rot. Bonds10

About 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid

2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid (PubChem CID 87340824) has the molecular formula C12H19F5O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
PubChem CID87340824
Molecular FormulaC12H19F5O2S
Molecular Weight322.34 g/mol
Exact Mass322.10
IUPAC Name2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H19F5O2S/c1-2-3-6-9(10(18)19)20-8-5-4-7-11(13,14)12(15,16)17/h9H,2-8H2,1H3,(H,18,19)
InChIKeyHETKCBNLYGFRAS-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.73
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-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid?
The IUPAC name of 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid (CID 87340824) is 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid is CCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid?
The InChIKey is HETKCBNLYGFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O2S/c1-2-3-6-9(10(18)19)20-8-5-4-7-11(13,14)12(15,16)17/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid?
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid has a molecular weight of 322.34 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid is sourced from PubChem (CID 87340824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).