2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol

C8H9F9O3S — CID 86094482

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol
SMILESO=S(=O)(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2
InChIKeyYHTRHEPWLUPOBX-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.25
Rot. Bonds7

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol (PubChem CID 86094482) has the molecular formula C8H9F9O3S and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol
PubChem CID86094482
Molecular FormulaC8H9F9O3S
Molecular Weight356.21 g/mol
Exact Mass356.01
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol
SMILESO=S(=O)(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2
InChIKeyYHTRHEPWLUPOBX-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol (CID 86094482) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol is O=S(=O)(CCO)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol?
The InChIKey is YHTRHEPWLUPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O3S/c9-5(10,1-3-21(19,20)4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol has a molecular weight of 356.21 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)ethanol is sourced from PubChem (CID 86094482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).