[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

C15H20ClF3O3S — CID 140893878

IUPAC[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H20ClF3O3S/c1-13(2,3)9-14(4,5)10-6-7-12(11(16)8-10)22-23(20,21)15(17,18)19/h6-8H,9H2,1-5H3
InChIKeyRQJSBHXPIDQRAL-UHFFFAOYSA-N
MW372.84 g/mol
LogP5.28
Rot. Bonds4

About [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 140893878) has the molecular formula C15H20ClF3O3S and a molecular weight of 372.84 g/mol. Its IUPAC name is [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID140893878
Molecular FormulaC15H20ClF3O3S
Molecular Weight372.84 g/mol
Exact Mass372.08
IUPAC Name[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H20ClF3O3S/c1-13(2,3)9-14(4,5)10-6-7-12(11(16)8-10)22-23(20,21)15(17,18)19/h6-8H,9H2,1-5H3
InChIKeyRQJSBHXPIDQRAL-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.84
LogP ≤ 55.28
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-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (CID 140893878) is [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is RQJSBHXPIDQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3O3S/c1-13(2,3)9-14(4,5)10-6-7-12(11(16)8-10)22-23(20,21)15(17,18)19/h6-8H,9H2,1-5H3.
What are the key properties of [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
[2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 372.84 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 140893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).