(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate

C11H11Cl2F3O3S — CID 23530902

IUPAC(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl2F3O3S/c1-10(2,3)6-4-5-7(9(13)8(6)12)19-20(17,18)11(14,15)16/h4-5H,1-3H3
InChIKeyRIIWYNADALMDHQ-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.52
Rot. Bonds2

About (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate

(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate (PubChem CID 23530902) has the molecular formula C11H11Cl2F3O3S and a molecular weight of 351.17 g/mol. Its IUPAC name is (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
PubChem CID23530902
Molecular FormulaC11H11Cl2F3O3S
Molecular Weight351.17 g/mol
Exact Mass349.98
IUPAC Name(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl2F3O3S/c1-10(2,3)6-4-5-7(9(13)8(6)12)19-20(17,18)11(14,15)16/h4-5H,1-3H3
InChIKeyRIIWYNADALMDHQ-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.52
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

(2-Chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 134958286
(2-Chloro-4-cyclopropylphenyl) trifluoromethanesulfonate
CID 138975687
Trifluoro-methanesulfonic acid 4-tert-butyl-2-chloro-phenyl ester
CID 17859607
3-Chlorobiphenyl-4-yl trifluoromethanesulfonate
CID 18001079
[2,3-dichloro-4-[(E)-3-oxobut-1-enyl]phenyl] trifluoromethanesulfonate
CID 20765630
2-Chloro-4-(4,4-dimethylcyclohexyl)phenyl Trifluoromethanesulphonate
CID 22390454
[2-chloro-4-[(E)-pent-2-en-3-yl]phenyl] trifluoromethanesulfonate
CID 57763465
Trifluoro-methanesulfonic acid 2-chloro-4-isopropyl-phenyl ester
CID 59596633
4-Tert-butyl-3-chlorophenyl trifluoromethanesulfonate
CID 86654786
[2-chloro-4-[(Z)-pent-2-en-3-yl]phenyl] trifluoromethanesulfonate
CID 87458088
(2-Chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate
CID 91569700
[2-Chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
CID 140893878

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate (CID 23530902) is (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate?
The InChIKey is RIIWYNADALMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F3O3S/c1-10(2,3)6-4-5-7(9(13)8(6)12)19-20(17,18)11(14,15)16/h4-5H,1-3H3.
What are the key properties of (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate?
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate has a molecular weight of 351.17 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 23530902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).