[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

C18H16F3NO4S — CID 139975872

IUPAC[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Oc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO4S/c1-27(23,24)25-10-9-17(26-16-7-5-13(12-22)6-8-16)14-3-2-4-15(11-14)18(19,20)21/h2-8,11,17H,9-10H2,1H3/t17-/m0/s1
InChIKeyDOBUZPATDHZITK-KRWDZBQOSA-N
MW399.39 g/mol
LogP4.06
Rot. Bonds7

About [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (PubChem CID 139975872) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
PubChem CID139975872
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Oc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO4S/c1-27(23,24)25-10-9-17(26-16-7-5-13(12-22)6-8-16)14-3-2-4-15(11-14)18(19,20)21/h2-8,11,17H,9-10H2,1H3/t17-/m0/s1
InChIKeyDOBUZPATDHZITK-KRWDZBQOSA-N
XLogP4.06
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The IUPAC name of [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (CID 139975872) is [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is CS(=O)(=O)OCC[C@H](Oc1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The InChIKey is DOBUZPATDHZITK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-27(23,24)25-10-9-17(26-16-7-5-13(12-22)6-8-16)14-3-2-4-15(11-14)18(19,20)21/h2-8,11,17H,9-10H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
[(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate has a molecular weight of 399.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-cyanophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 139975872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).