3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid

C9H9F9O2S — CID 101007591

IUPAC3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2S/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKeyLJOPBCYYNFOVFB-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.05
Rot. Bonds8

About 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid

3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid (PubChem CID 101007591) has the molecular formula C9H9F9O2S and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid
PubChem CID101007591
Molecular FormulaC9H9F9O2S
Molecular Weight352.22 g/mol
Exact Mass352.02
IUPAC Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2S/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKeyLJOPBCYYNFOVFB-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.05
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

Poly(difluoromethylene), alpha-(2-((2-carboxyethyl)thio)ethyl)-omega-fluoro-
CID 171658
6:2 Fluorotelomer thioether propanoic acid
CID 15333596
18-[18F]Fluoro-4-thia-palmitate
CID 450678
[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)thio]acetic acid
CID 14619019
8:2:2 Fluorotelomer thioether propanoic acid
CID 23533173
[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]acetic acid
CID 101883966
6:2 Fluorotelomer sulfinyl propanoic acid
CID 138395016
4:2 Fluorotelomer thia acetic acid
CID 14619016
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
3-(2-(Perfluorodecyl)ethylsulfanyl)propanoic acid
CID 101007596
12:2 Fluorotelomer thia propanoic acid
CID 101007598
10:2 Fluorotelomer thia acetic acid
CID 139597966

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid (CID 101007591) is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid is O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid?
The InChIKey is LJOPBCYYNFOVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O2S/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20).
What are the key properties of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid?
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid has a molecular weight of 352.22 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid is sourced from PubChem (CID 101007591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).