1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium

C10H21F4NO3S — CID 86660801

IUPAC1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium
SMILESCC[NH+](CC)CC.O=S([O-])C(F)(F)C(F)(F)CCO
InChIInChI=1S/C6H15N.C4H6F4O3S/c1-4-7(5-2)6-3;5-3(6,1-2-9)4(7,8)12(10)11/h4-6H2,1-3H3;9H,1-2H2,(H,10,11)
InChIKeyNURARYXRRMRHAX-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.41
Rot. Bonds7

About 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium

1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium (PubChem CID 86660801) has the molecular formula C10H21F4NO3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium
PubChem CID86660801
Molecular FormulaC10H21F4NO3S
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium
SMILESCC[NH+](CC)CC.O=S([O-])C(F)(F)C(F)(F)CCO
InChIInChI=1S/C6H15N.C4H6F4O3S/c1-4-7(5-2)6-3;5-3(6,1-2-9)4(7,8)12(10)11/h4-6H2,1-3H3;9H,1-2H2,(H,10,11)
InChIKeyNURARYXRRMRHAX-UHFFFAOYSA-N
XLogP0.41
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfinate
CID 58037033
3,3-difluoro-4,4-dimethylpentan-1-ol
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1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfinic acid
CID 58037034
disodium;5-bromo-4,4,5,5-tetrafluoropentan-1-ol;methanesulfonate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfinate;1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate;triphenylsulfanium
CID 158888286
bis(trifluoromethylsulfonyl)azanide;triethylazanium
CID 11014427
1,1,4,4,4-pentafluorobutane-1-sulfonate;triethylazanium
CID 165045362
ethane;trifluoromethanesulfinate
CID 89437311
2,2,3,3-tetrafluoro-5-hydroxypentanoic acid
CID 154295532
potassium;hydride;1,1,2,2,2-pentafluoroethanesulfinate
CID 174997119
2-bromo-1,1,2,2-tetrafluoroethanesulfinate
CID 91807241
lithium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfinate
CID 174871743
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
CID 87061527

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium (CID 86660801) is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium is CC[NH+](CC)CC.O=S([O-])C(F)(F)C(F)(F)CCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium?
The InChIKey is NURARYXRRMRHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H6F4O3S/c1-4-7(5-2)6-3;5-3(6,1-2-9)4(7,8)12(10)11/h4-6H2,1-3H3;9H,1-2H2,(H,10,11).
What are the key properties of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium?
1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium has a molecular weight of 311.34 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfinate;triethylazanium is sourced from PubChem (CID 86660801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).