4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol

C11H9F9OS — CID 100930748

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C11H9F9OS/c12-8(13,3-1-7(21)6-2-4-22-5-6)9(14,15)10(16,17)11(18,19)20/h2,4-5,7,21H,1,3H2
InChIKeyLGHIHXCJPCJFKE-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.03
Rot. Bonds6

About 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol

4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol (PubChem CID 100930748) has the molecular formula C11H9F9OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol
PubChem CID100930748
Molecular FormulaC11H9F9OS
Molecular Weight360.24 g/mol
Exact Mass360.02
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C11H9F9OS/c12-8(13,3-1-7(21)6-2-4-22-5-6)9(14,15)10(16,17)11(18,19)20/h2,4-5,7,21H,1,3H2
InChIKeyLGHIHXCJPCJFKE-UHFFFAOYSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol (CID 100930748) is 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol is OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol?
The InChIKey is LGHIHXCJPCJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9OS/c12-8(13,3-1-7(21)6-2-4-22-5-6)9(14,15)10(16,17)11(18,19)20/h2,4-5,7,21H,1,3H2.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol?
4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol has a molecular weight of 360.24 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-1-thiophen-3-ylheptan-1-ol is sourced from PubChem (CID 100930748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).