1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane

C14H25F5OS — CID 19799167

IUPAC1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane
SMILESCCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5OS/c1-2-3-4-5-6-7-8-11-21(20)12-9-10-13(15,16)14(17,18)19/h2-12H2,1H3
InChIKeyCAICZZJHNJHHDJ-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.46
Rot. Bonds12

About 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane

1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane (PubChem CID 19799167) has the molecular formula C14H25F5OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane.

Molecular Properties

Compound Name1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane
PubChem CID19799167
Molecular FormulaC14H25F5OS
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane
SMILESCCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H25F5OS/c1-2-3-4-5-6-7-8-11-21(20)12-9-10-13(15,16)14(17,18)19/h2-12H2,1H3
InChIKeyCAICZZJHNJHHDJ-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Trifluoromethanesulfonyl)octane
CID 12598644
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptylsulfanyl)octane
CID 10505969
11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
Water 8,8,8-trifluorooctylmethylsulphoxide
CID 129664651
8,8,8-Trifluorooctyl methyl sulfoxide
CID 129664652
1-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)octane
CID 15711440
1-(1,1,2,2,3,3,4,4-Octafluorobutylsulfanyl)octane
CID 15711444
1-(Trifluoromethylsulfinyl)octane
CID 23236806
1-(4,4,5,5,5-Pentafluoropentylsulfanyl)nonane
CID 11396130
1-Pentafluoroethylthiododecane
CID 12890627
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-propylsulfonyloctane
CID 18415623
1-(3,3,4,4,4-Pentafluorobutan-2-ylsulfanyl)decane
CID 19782029

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane?
The IUPAC name of 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane (CID 19799167) is 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane.
What is the SMILES notation for 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane?
The canonical SMILES for 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane is CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane?
The InChIKey is CAICZZJHNJHHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F5OS/c1-2-3-4-5-6-7-8-11-21(20)12-9-10-13(15,16)14(17,18)19/h2-12H2,1H3.
What are the key properties of 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane?
1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane has a molecular weight of 336.41 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,5-pentafluoropentylsulfinyl)nonane is sourced from PubChem (CID 19799167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).