2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol

C10H13F9O4S — CID 163877790

IUPAC2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol
SMILESO=S(=O)(CCCCOCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9O4S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)6-2-1-4-23-5-3-20/h20H,1-6H2
InChIKeyPQLGZQLAJHEXQZ-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.62
Rot. Bonds10

About 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol

2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol (PubChem CID 163877790) has the molecular formula C10H13F9O4S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol
PubChem CID163877790
Molecular FormulaC10H13F9O4S
Molecular Weight400.26 g/mol
Exact Mass400.04
IUPAC Name2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol
SMILESO=S(=O)(CCCCOCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F9O4S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)6-2-1-4-23-5-3-20/h20H,1-6H2
InChIKeyPQLGZQLAJHEXQZ-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol (CID 163877790) is 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol is O=S(=O)(CCCCOCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol?
The InChIKey is PQLGZQLAJHEXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O4S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)6-2-1-4-23-5-3-20/h20H,1-6H2.
What are the key properties of 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol?
2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol has a molecular weight of 400.26 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)butoxy]ethanol is sourced from PubChem (CID 163877790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).