11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid

C17H25F9O2S — CID 71442125

IUPAC11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c18-14(19,15(20,21)16(22,23)17(24,25)26)10-12-29-11-8-6-4-2-1-3-5-7-9-13(27)28/h1-12H2,(H,27,28)
InChIKeyZYJIEJNVWBCVLS-UHFFFAOYSA-N
MW464.43 g/mol
LogP7.17
Rot. Bonds16

About 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid

11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid (PubChem CID 71442125) has the molecular formula C17H25F9O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid.

Molecular Properties

Compound Name11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid
PubChem CID71442125
Molecular FormulaC17H25F9O2S
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O2S/c18-14(19,15(20,21)16(22,23)17(24,25)26)10-12-29-11-8-6-4-2-1-3-5-7-9-13(27)28/h1-12H2,(H,27,28)
InChIKeyZYJIEJNVWBCVLS-UHFFFAOYSA-N
XLogP7.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 57.17
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 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid?
The IUPAC name of 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid (CID 71442125) is 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid.
What is the SMILES notation for 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid?
The canonical SMILES for 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid is O=C(O)CCCCCCCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid?
The InChIKey is ZYJIEJNVWBCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F9O2S/c18-14(19,15(20,21)16(22,23)17(24,25)26)10-12-29-11-8-6-4-2-1-3-5-7-9-13(27)28/h1-12H2,(H,27,28).
What are the key properties of 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid?
11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid has a molecular weight of 464.43 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)undecanoic acid is sourced from PubChem (CID 71442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).