3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid

C15H9F21O2S — CID 101007596

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F21O2S/c16-6(17,2-4-39-3-1-5(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1-4H2,(H,37,38)
InChIKeyRZGYAHZLGBLHKH-UHFFFAOYSA-N
MW652.26 g/mol
LogP7.86
Rot. Bonds14

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid (PubChem CID 101007596) has the molecular formula C15H9F21O2S and a molecular weight of 652.26 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid
PubChem CID101007596
Molecular FormulaC15H9F21O2S
Molecular Weight652.26 g/mol
Exact Mass652.00
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F21O2S/c16-6(17,2-4-39-3-1-5(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1-4H2,(H,37,38)
InChIKeyRZGYAHZLGBLHKH-UHFFFAOYSA-N
XLogP7.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.26
LogP ≤ 57.86
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid (CID 101007596) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid is O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid?
The InChIKey is RZGYAHZLGBLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F21O2S/c16-6(17,2-4-39-3-1-5(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1-4H2,(H,37,38).
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid?
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid has a molecular weight of 652.26 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid is sourced from PubChem (CID 101007596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).