(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate

C12H12ClF3O3S — CID 91569700

IUPAC(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate
SMILESCC=C(CC)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O3S/c1-3-8(4-2)9-5-6-11(10(13)7-9)19-20(17,18)12(14,15)16/h3,5-7H,4H2,1-2H3
InChIKeyOCTUHHSPVRRDJT-UHFFFAOYSA-N
MW328.74 g/mol
LogP4.38
Rot. Bonds4

About (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate

(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate (PubChem CID 91569700) has the molecular formula C12H12ClF3O3S and a molecular weight of 328.74 g/mol. Its IUPAC name is (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate
PubChem CID91569700
Molecular FormulaC12H12ClF3O3S
Molecular Weight328.74 g/mol
Exact Mass328.01
IUPAC Name(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate
SMILESCC=C(CC)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF3O3S/c1-3-8(4-2)9-5-6-11(10(13)7-9)19-20(17,18)12(14,15)16/h3,5-7H,4H2,1-2H3
InChIKeyOCTUHHSPVRRDJT-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 54.38
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-pent-2-en-3-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate (CID 91569700) is (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate is CC=C(CC)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate?
The InChIKey is OCTUHHSPVRRDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3S/c1-3-8(4-2)9-5-6-11(10(13)7-9)19-20(17,18)12(14,15)16/h3,5-7H,4H2,1-2H3.
What are the key properties of (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate?
(2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate has a molecular weight of 328.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pent-2-en-3-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91569700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).