2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane

C13H23F5OS — CID 168917931

IUPAC2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane
SMILESCCC(C)(C)C(C)(C)S(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H23F5OS/c1-6-10(2,3)11(4,5)20(19)9-7-8-12(14,15)13(16,17)18/h6-9H2,1-5H3
InChIKeyOTOJZONKDQWBNY-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.93
Rot. Bonds7

About 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane

2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane (PubChem CID 168917931) has the molecular formula C13H23F5OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane.

Molecular Properties

Compound Name2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane
PubChem CID168917931
Molecular FormulaC13H23F5OS
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane
SMILESCCC(C)(C)C(C)(C)S(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H23F5OS/c1-6-10(2,3)11(4,5)20(19)9-7-8-12(14,15)13(16,17)18/h6-9H2,1-5H3
InChIKeyOTOJZONKDQWBNY-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.93
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 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane?
The IUPAC name of 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane (CID 168917931) is 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane.
What is the SMILES notation for 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane?
The canonical SMILES for 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane is CCC(C)(C)C(C)(C)S(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane?
The InChIKey is OTOJZONKDQWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F5OS/c1-6-10(2,3)11(4,5)20(19)9-7-8-12(14,15)13(16,17)18/h6-9H2,1-5H3.
What are the key properties of 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane?
2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane has a molecular weight of 322.38 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-2-(4,4,5,5,5-pentafluoropentylsulfinyl)pentane is sourced from PubChem (CID 168917931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).