sodium 2,2,4,4-tetrafluoropentane-1-sulfonate

C5H7F4NaO3S — CID 145140205

IUPACsodium 2,2,4,4-tetrafluoropentane-1-sulfonate
SMILESCC(F)(F)CC(F)(F)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8F4O3S.Na/c1-4(6,7)2-5(8,9)3-13(10,11)12;/h2-3H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyAUHPOBKJVKUDDS-UHFFFAOYSA-M
MW246.16 g/mol
LogP-1.78
Rot. Bonds4

About sodium 2,2,4,4-tetrafluoropentane-1-sulfonate

sodium 2,2,4,4-tetrafluoropentane-1-sulfonate (PubChem CID 145140205) has the molecular formula C5H7F4NaO3S and a molecular weight of 246.16 g/mol. Its IUPAC name is sodium 2,2,4,4-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,2,4,4-tetrafluoropentane-1-sulfonate
PubChem CID145140205
Molecular FormulaC5H7F4NaO3S
Molecular Weight246.16 g/mol
Exact Mass245.99
IUPAC Namesodium 2,2,4,4-tetrafluoropentane-1-sulfonate
SMILESCC(F)(F)CC(F)(F)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8F4O3S.Na/c1-4(6,7)2-5(8,9)3-13(10,11)12;/h2-3H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyAUHPOBKJVKUDDS-UHFFFAOYSA-M
XLogP-1.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140204
trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
CID 59445695
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
CID 140659924
2-methyl-2-sulfanylpropane-1-sulfonate
CID 140801867
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
CID 141491959
lithium 2-chloro-2-hydroxypropane-1-sulfonate
CID 172700997
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,4,4-tetrafluoropentane-1-sulfonate?
The IUPAC name of sodium 2,2,4,4-tetrafluoropentane-1-sulfonate (CID 145140205) is sodium 2,2,4,4-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for sodium 2,2,4,4-tetrafluoropentane-1-sulfonate?
The canonical SMILES for sodium 2,2,4,4-tetrafluoropentane-1-sulfonate is CC(F)(F)CC(F)(F)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2,4,4-tetrafluoropentane-1-sulfonate?
The InChIKey is AUHPOBKJVKUDDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8F4O3S.Na/c1-4(6,7)2-5(8,9)3-13(10,11)12;/h2-3H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,2,4,4-tetrafluoropentane-1-sulfonate?
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate has a molecular weight of 246.16 g/mol, XLogP of -1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,4,4-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 145140205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).