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

C14H12F3NO3S — CID 141423288

IUPAC[6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-10-5-7-12(8-6-10)22(19,20)21-9-11-3-2-4-13(18-11)14(15,16)17/h2-8H,9H2,1H3
InChIKeyBOUPRXBTRBPZCP-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.31
Rot. Bonds4

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

[6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate (PubChem CID 141423288) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
PubChem CID141423288
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name[6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-10-5-7-12(8-6-10)22(19,20)21-9-11-3-2-4-13(18-11)14(15,16)17/h2-8H,9H2,1H3
InChIKeyBOUPRXBTRBPZCP-UHFFFAOYSA-N
XLogP3.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.31
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 [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate (CID 141423288) is [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc(C(F)(F)F)n2)cc1.
What is the InChIKey of [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
The InChIKey is BOUPRXBTRBPZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-10-5-7-12(8-6-10)22(19,20)21-9-11-3-2-4-13(18-11)14(15,16)17/h2-8H,9H2,1H3.
What are the key properties of [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate?
[6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate has a molecular weight of 331.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-2-pyridinyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 141423288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).