[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate

C15H10ClF3N2O3S — CID 3824945

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H10ClF3N2O3S/c1-25(22,23)24-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3
InChIKeyWHDFOXDIHMWJOD-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.75
Rot. Bonds4

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate (PubChem CID 3824945) has the molecular formula C15H10ClF3N2O3S and a molecular weight of 390.77 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
PubChem CID3824945
Molecular FormulaC15H10ClF3N2O3S
Molecular Weight390.77 g/mol
Exact Mass390.01
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H10ClF3N2O3S/c1-25(22,23)24-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3
InChIKeyWHDFOXDIHMWJOD-UHFFFAOYSA-N
XLogP3.75
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.75
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 [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate (CID 3824945) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate?
The InChIKey is WHDFOXDIHMWJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3S/c1-25(22,23)24-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate has a molecular weight of 390.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate is sourced from PubChem (CID 3824945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).