3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol

C9H7F13OS — CID 14416233

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol
SMILESOCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13OS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
InChIKeyWONXEWFEWOTKDL-UHFFFAOYSA-N
MW410.20 g/mol
LogP4.80
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol (PubChem CID 14416233) has the molecular formula C9H7F13OS and a molecular weight of 410.20 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol
PubChem CID14416233
Molecular FormulaC9H7F13OS
Molecular Weight410.20 g/mol
Exact Mass410.00
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol
SMILESOCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13OS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
InChIKeyWONXEWFEWOTKDL-UHFFFAOYSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol (CID 14416233) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol is OCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol?
The InChIKey is WONXEWFEWOTKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13OS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol has a molecular weight of 410.20 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethanol is sourced from PubChem (CID 14416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).