2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C16H22F4O4S — CID 140904177

IUPAC2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C16H22F4O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)24-15(17,18)16(19,20)25(21,22)23/h7-9H,1-6H3,(H,21,22,23)
InChIKeyJKCBSTFPAHAMTH-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.73
Rot. Bonds4

About 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 140904177) has the molecular formula C16H22F4O4S and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID140904177
Molecular FormulaC16H22F4O4S
Molecular Weight386.41 g/mol
Exact Mass386.12
IUPAC Name2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C16H22F4O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)24-15(17,18)16(19,20)25(21,22)23/h7-9H,1-6H3,(H,21,22,23)
InChIKeyJKCBSTFPAHAMTH-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
CID 140904191
2-[4-[bis(4-hydroxy-3,5-dimethylphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 59724355
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 169277883
1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
CID 59724393
[2-tert-butyl-5-(trifluoromethyl)phenyl] carbamate
CID 151784104
1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
CID 59344322
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
2,7-ditert-butylnaphthalene-1-sulfonic acid
CID 14761
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid;2,3,4-tritert-butylbenzenethiol
CID 173109288

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 140904177) is 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is JKCBSTFPAHAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)24-15(17,18)16(19,20)25(21,22)23/h7-9H,1-6H3,(H,21,22,23).
What are the key properties of 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 386.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 140904177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).