1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid

C18H32F4O6S — CID 155203543

IUPAC1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C18H32F4O6S/c1-8-14(3,4)12-16(7,15(5,6)9-2)13(23)27-10-11-28-17(19,20)18(21,22)29(24,25)26/h8-12H2,1-7H3,(H,24,25,26)
InChIKeyIDIATXDPONWVFX-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.89
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid (PubChem CID 155203543) has the molecular formula C18H32F4O6S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
PubChem CID155203543
Molecular FormulaC18H32F4O6S
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)O)C(C)(C)CC
InChIInChI=1S/C18H32F4O6S/c1-8-14(3,4)12-16(7,15(5,6)9-2)13(23)27-10-11-28-17(19,20)18(21,22)29(24,25)26/h8-12H2,1-7H3,(H,24,25,26)
InChIKeyIDIATXDPONWVFX-UHFFFAOYSA-N
XLogP4.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 138551319
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 88535293
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 19938693
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-2-methylbutanoate
CID 112588233
7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
CID 167636038
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid (CID 155203543) is 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid is CCC(C)(C)CC(C)(C(=O)OCCOC(F)(F)C(F)(F)S(=O)(=O)O)C(C)(C)CC.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid?
The InChIKey is IDIATXDPONWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F4O6S/c1-8-14(3,4)12-16(7,15(5,6)9-2)13(23)27-10-11-28-17(19,20)18(21,22)29(24,25)26/h8-12H2,1-7H3,(H,24,25,26).
What are the key properties of 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid has a molecular weight of 452.51 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid is sourced from PubChem (CID 155203543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).