3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene

C12H3F17S — CID 10577375

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1
InChIInChI=1S/C12H3F17S/c13-5(14,4-1-2-30-3-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H
InChIKeyHCQJAAKQIMFGKR-UHFFFAOYSA-N
MW502.19 g/mol
LogP7.21
Rot. Bonds7

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene (PubChem CID 10577375) has the molecular formula C12H3F17S and a molecular weight of 502.19 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene
PubChem CID10577375
Molecular FormulaC12H3F17S
Molecular Weight502.19 g/mol
Exact Mass501.97
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1
InChIInChI=1S/C12H3F17S/c13-5(14,4-1-2-30-3-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H
InChIKeyHCQJAAKQIMFGKR-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.19
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene (CID 10577375) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccsc1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene?
The InChIKey is HCQJAAKQIMFGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F17S/c13-5(14,4-1-2-30-3-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene has a molecular weight of 502.19 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)thiophene is sourced from PubChem (CID 10577375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).