(3-tert-butylphenyl) trifluoromethanesulfonate

C11H13F3O3S — CID 22261847

IUPAC(3-tert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O3S/c1-10(2,3)8-5-4-6-9(7-8)17-18(15,16)11(12,13)14/h4-7H,1-3H3
InChIKeyQNAXXQCFQHHYTO-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.21
Rot. Bonds2

About (3-tert-butylphenyl) trifluoromethanesulfonate

(3-tert-butylphenyl) trifluoromethanesulfonate (PubChem CID 22261847) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is (3-tert-butylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-tert-butylphenyl) trifluoromethanesulfonate
PubChem CID22261847
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name(3-tert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O3S/c1-10(2,3)8-5-4-6-9(7-8)17-18(15,16)11(12,13)14/h4-7H,1-3H3
InChIKeyQNAXXQCFQHHYTO-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butylphenyl) N,N-dimethylsulfamate
CID 23557573
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 53465157
(3-tert-butylphenoxy)-hydroxy-oxophosphanium
CID 122506507
[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate
CID 175097839

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-tert-butylphenyl) trifluoromethanesulfonate (CID 22261847) is (3-tert-butylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-tert-butylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-tert-butylphenyl) trifluoromethanesulfonate is CC(C)(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3-tert-butylphenyl) trifluoromethanesulfonate?
The InChIKey is QNAXXQCFQHHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-10(2,3)8-5-4-6-9(7-8)17-18(15,16)11(12,13)14/h4-7H,1-3H3.
What are the key properties of (3-tert-butylphenyl) trifluoromethanesulfonate?
(3-tert-butylphenyl) trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 22261847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).