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

C14H11ClF3NO3S — CID 5177554

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H11ClF3NO3S/c1-23(20,21)22-11-4-2-9(3-5-11)6-13-12(15)7-10(8-19-13)14(16,17)18/h2-5,7-8H,6H2,1H3
InChIKeyUGEBUFYCPMVWAQ-UHFFFAOYSA-N
MW365.76 g/mol
LogP3.68
Rot. Bonds4

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

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate (PubChem CID 5177554) has the molecular formula C14H11ClF3NO3S and a molecular weight of 365.76 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate
PubChem CID5177554
Molecular FormulaC14H11ClF3NO3S
Molecular Weight365.76 g/mol
Exact Mass365.01
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H11ClF3NO3S/c1-23(20,21)22-11-4-2-9(3-5-11)6-13-12(15)7-10(8-19-13)14(16,17)18/h2-5,7-8H,6H2,1H3
InChIKeyUGEBUFYCPMVWAQ-UHFFFAOYSA-N
XLogP3.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methyl}benzenol
CID 2782995
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-hydroxyphenyl)acetonitrile
CID 3665884
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](4-methoxyphenyl)methanone oxime
CID 135473482
3-Chloro-2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridine
CID 1483185
(6-Phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
[5-Chloro-3-(2-methylphenyl)-2-pyridinyl] trifluoromethanesulfonate
CID 134956178
4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}phenyl 2-chlorobenzenesulfonate
CID 3667931
N-{[3-Chloro-5-(trifluoromethyl)pyridin-2-YL](4-methoxyphenyl)methylidene}hydroxylamine
CID 3751879
4-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitriloethyl}phenyl methanesulfonate
CID 3824945
3,5-Dichloro-2-pyridyl 4-trifluoromethyl-alpha-toluenesulfonate
CID 585362
(2-Pyridin-2-ylphenyl) trifluoromethanesulfonate
CID 10924687
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-methoxyphenyl)acetonitrile
CID 2773886

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate (CID 5177554) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate?
The InChIKey is UGEBUFYCPMVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO3S/c1-23(20,21)22-11-4-2-9(3-5-11)6-13-12(15)7-10(8-19-13)14(16,17)18/h2-5,7-8H,6H2,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate has a molecular weight of 365.76 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5177554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).