4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol

C13H9F13OS — CID 11091777

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C13H9F13OS/c14-8(15,3-1-7(27)6-2-4-28-5-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2,4-5,7,27H,1,3H2
InChIKeyBWNLHPVXBKQDJB-UHFFFAOYSA-N
MW460.26 g/mol
LogP6.30
Rot. Bonds8

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol (PubChem CID 11091777) has the molecular formula C13H9F13OS and a molecular weight of 460.26 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol
PubChem CID11091777
Molecular FormulaC13H9F13OS
Molecular Weight460.26 g/mol
Exact Mass460.02
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol
SMILESOC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C13H9F13OS/c14-8(15,3-1-7(27)6-2-4-28-5-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2,4-5,7,27H,1,3H2
InChIKeyBWNLHPVXBKQDJB-UHFFFAOYSA-N
XLogP6.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.26
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol with MolForge

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Related Compounds

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CID 64565518
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CID 65185005
5-methyl-1-thiophen-3-ylhexan-1-ol
CID 83158063
3-methoxy-1-thiophen-3-ylpropan-1-ol
CID 62608736
1-thiophen-3-yl-2-(4,4,4-trifluorobutylamino)ethanol
CID 106435115
N-(3-hydroxy-3-thiophen-3-ylpropyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 121132253
4,4,4-trifluoro-1-thiophen-3-ylbutan-1-amine
CID 64567617
(5,5,5-trifluoro-1-thiophen-3-ylpentyl)hydrazine
CID 105196769
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)thiophene
CID 46934302
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
CID 10391986
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate
CID 101440915
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
CID 90696094

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol (CID 11091777) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol is OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol?
The InChIKey is BWNLHPVXBKQDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13OS/c14-8(15,3-1-7(27)6-2-4-28-5-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2,4-5,7,27H,1,3H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol has a molecular weight of 460.26 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol is sourced from PubChem (CID 11091777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).