(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate

C10H10ClF3O3S — CID 59596633

IUPAC(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H10ClF3O3S/c1-6(2)7-3-4-9(8(11)5-7)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyOHDMEXWPQURZRH-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.69
Rot. Bonds3

About (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate

(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 59596633) has the molecular formula C10H10ClF3O3S and a molecular weight of 302.70 g/mol. Its IUPAC name is (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID59596633
Molecular FormulaC10H10ClF3O3S
Molecular Weight302.70 g/mol
Exact Mass302.00
IUPAC Name(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H10ClF3O3S/c1-6(2)7-3-4-9(8(11)5-7)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyOHDMEXWPQURZRH-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate (CID 59596633) is (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate is CC(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is OHDMEXWPQURZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O3S/c1-6(2)7-3-4-9(8(11)5-7)17-18(15,16)10(12,13)14/h3-6H,1-2H3.
What are the key properties of (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate?
(2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 302.70 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-propan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 59596633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).