2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid

C11H11F3O6S — CID 23090775

IUPAC2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCC(C)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H11F3O6S/c1-6(2)19-9-5-7(3-4-8(9)10(15)16)20-21(17,18)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyLGLCMXQQILLLIJ-UHFFFAOYSA-N
MW328.26 g/mol
LogP2.40
Rot. Bonds5

About 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid

2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 23090775) has the molecular formula C11H11F3O6S and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID23090775
Molecular FormulaC11H11F3O6S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCC(C)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H11F3O6S/c1-6(2)19-9-5-7(3-4-8(9)10(15)16)20-21(17,18)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyLGLCMXQQILLLIJ-UHFFFAOYSA-N
XLogP2.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 164827443
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
2-(trifluoromethoxy)-4-tri(propan-2-yl)silyloxybenzoic acid
CID 142396089
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid (CID 23090775) is 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid is CC(C)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is LGLCMXQQILLLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O6S/c1-6(2)19-9-5-7(3-4-8(9)10(15)16)20-21(17,18)11(12,13)14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid?
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 328.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 23090775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).