[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

C14H12F3NO3S — CID 11984129

IUPAC[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-9-3-5-11(6-4-9)22(19,20)21-13-8-10(2)7-12(18-13)14(15,16)17/h3-8H,1-2H3
InChIKeyRKHXXQIWIWWHTR-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.48
Rot. Bonds3

About [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 11984129) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
PubChem CID11984129
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-9-3-5-11(6-4-9)22(19,20)21-13-8-10(2)7-12(18-13)14(15,16)17/h3-8H,1-2H3
InChIKeyRKHXXQIWIWWHTR-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (CID 11984129) is [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is RKHXXQIWIWWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-9-3-5-11(6-4-9)22(19,20)21-13-8-10(2)7-12(18-13)14(15,16)17/h3-8H,1-2H3.
What are the key properties of [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
[4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 331.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11984129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).