2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate

C13H14F3O5S- — CID 59503128

IUPAC2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C13H15F3O5S/c1-4-12(2,3)11(17)21-9-7-8(13(14,15)16)5-6-10(9)22(18,19)20/h5-7H,4H2,1-3H3,(H,18,19,20)/p-1
InChIKeyVOKQVSHDJZEAAO-UHFFFAOYSA-M
MW339.31 g/mol
LogP2.95
Rot. Bonds4

About 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate

2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate (PubChem CID 59503128) has the molecular formula C13H14F3O5S- and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
PubChem CID59503128
Molecular FormulaC13H14F3O5S-
Molecular Weight339.31 g/mol
Exact Mass339.05
IUPAC Name2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
SMILESCCC(C)(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C13H15F3O5S/c1-4-12(2,3)11(17)21-9-7-8(13(14,15)16)5-6-10(9)22(18,19)20/h5-7H,4H2,1-3H3,(H,18,19,20)/p-1
InChIKeyVOKQVSHDJZEAAO-UHFFFAOYSA-M
XLogP2.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
2-(2-methylprop-2-enoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 102393226
2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 154073124
[2-tert-butyl-5-(trifluoromethyl)phenyl] carbamate
CID 151784104
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
[3-methyl-5-(trifluoromethyl)phenyl] 2,2-dimethylbutanoate
CID 59148809
3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123592946
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid
CID 174263476

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate (CID 59503128) is 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate is CCC(C)(C)C(=O)Oc1cc(C(F)(F)F)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is VOKQVSHDJZEAAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F3O5S/c1-4-12(2,3)11(17)21-9-7-8(13(14,15)16)5-6-10(9)22(18,19)20/h5-7H,4H2,1-3H3,(H,18,19,20)/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate?
2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 339.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 59503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).