4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol

C9H15F5O2S — CID 86683468

IUPAC4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol
SMILESO=S(CCCCO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O2S/c10-8(11,9(12,13)14)4-3-7-17(16)6-2-1-5-15/h15H,1-7H2
InChIKeyNIGZGKFPIICRJX-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.49
Rot. Bonds8

About 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol

4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol (PubChem CID 86683468) has the molecular formula C9H15F5O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol.

Molecular Properties

Compound Name4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol
PubChem CID86683468
Molecular FormulaC9H15F5O2S
Molecular Weight282.27 g/mol
Exact Mass282.07
IUPAC Name4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol
SMILESO=S(CCCCO)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O2S/c10-8(11,9(12,13)14)4-3-7-17(16)6-2-1-5-15/h15H,1-7H2
InChIKeyNIGZGKFPIICRJX-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.49
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 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol?
The IUPAC name of 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol (CID 86683468) is 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol.
What is the SMILES notation for 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol?
The canonical SMILES for 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol is O=S(CCCCO)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol?
The InChIKey is NIGZGKFPIICRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5O2S/c10-8(11,9(12,13)14)4-3-7-17(16)6-2-1-5-15/h15H,1-7H2.
What are the key properties of 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol?
4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol has a molecular weight of 282.27 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,5-pentafluoropentylsulfinyl)butan-1-ol is sourced from PubChem (CID 86683468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).