[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate

C19H16Cl2F3NO4S — CID 165368356

IUPAC[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C19H16Cl2F3NO4S/c1-18(2,14-9-12(11-25)17(16(21)10-14)28-8-7-20)13-3-5-15(6-4-13)29-30(26,27)19(22,23)24/h3-6,9-10H,7-8H2,1-2H3
InChIKeyYGUTUJYSWLWFCP-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.38
Rot. Bonds7

About [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate

[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 165368356) has the molecular formula C19H16Cl2F3NO4S and a molecular weight of 482.31 g/mol. Its IUPAC name is [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID165368356
Molecular FormulaC19H16Cl2F3NO4S
Molecular Weight482.31 g/mol
Exact Mass481.01
IUPAC Name[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C19H16Cl2F3NO4S/c1-18(2,14-9-12(11-25)17(16(21)10-14)28-8-7-20)13-3-5-15(6-4-13)29-30(26,27)19(22,23)24/h3-6,9-10H,7-8H2,1-2H3
InChIKeyYGUTUJYSWLWFCP-UHFFFAOYSA-N
XLogP5.38
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (CID 165368356) is [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is CC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is YGUTUJYSWLWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4S/c1-18(2,14-9-12(11-25)17(16(21)10-14)28-8-7-20)13-3-5-15(6-4-13)29-30(26,27)19(22,23)24/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 482.31 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165368356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).