9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol

C14H25F5O2S — CID 173258572

IUPAC9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol
SMILESCCCC(O)CCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5O2S/c1-2-7-12(20)8-4-3-5-10-22(21)11-6-9-13(15,16)14(17,18)19/h12,20H,2-11H2,1H3
InChIKeyOWSCELJTSHRUBP-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.43
Rot. Bonds12

About 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol

9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol (PubChem CID 173258572) has the molecular formula C14H25F5O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol.

Molecular Properties

Compound Name9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol
PubChem CID173258572
Molecular FormulaC14H25F5O2S
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol
SMILESCCCC(O)CCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5O2S/c1-2-7-12(20)8-4-3-5-10-22(21)11-6-9-13(15,16)14(17,18)19/h12,20H,2-11H2,1H3
InChIKeyOWSCELJTSHRUBP-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.43
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 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol?
The IUPAC name of 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol (CID 173258572) is 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol.
What is the SMILES notation for 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol?
The canonical SMILES for 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol is CCCC(O)CCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol?
The InChIKey is OWSCELJTSHRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F5O2S/c1-2-7-12(20)8-4-3-5-10-22(21)11-6-9-13(15,16)14(17,18)19/h12,20H,2-11H2,1H3.
What are the key properties of 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol?
9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol has a molecular weight of 352.41 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonan-4-ol is sourced from PubChem (CID 173258572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).