2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate

C12H15F3O3S — CID 134017335

IUPAC2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-11(2,3)9-4-6-10(7-5-9)19(16,17)18-8-12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyQZOQTCLJYXDYKD-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.25
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate

2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate (PubChem CID 134017335) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
PubChem CID134017335
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-11(2,3)9-4-6-10(7-5-9)19(16,17)18-8-12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyQZOQTCLJYXDYKD-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
butyl 4-tert-butylbenzenesulfonate
CID 22436743
2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate
CID 3391907
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863
2,2,2-trifluoroethyl 2,3-difluoroquinoxaline-6-sulfonate
CID 56608066
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate (CID 134017335) is 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate?
The InChIKey is QZOQTCLJYXDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-11(2,3)9-4-6-10(7-5-9)19(16,17)18-8-12(13,14)15/h4-7H,8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate?
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate has a molecular weight of 296.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 134017335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).