methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate

C13H12F3NO4S2 — CID 141468341

IUPACmethyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate
SMILESCOc1ccc(-c2csc(C(F)(F)F)c2CS(=O)(=O)OC)cn1
InChIInChI=1S/C13H12F3NO4S2/c1-20-11-4-3-8(5-17-11)9-6-22-12(13(14,15)16)10(9)7-23(18,19)21-2/h3-6H,7H2,1-2H3
InChIKeyIJBRZZFOYSAZPW-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.31
Rot. Bonds5

About methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate

methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate (PubChem CID 141468341) has the molecular formula C13H12F3NO4S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate
PubChem CID141468341
Molecular FormulaC13H12F3NO4S2
Molecular Weight367.37 g/mol
Exact Mass367.02
IUPAC Namemethyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate
SMILESCOc1ccc(-c2csc(C(F)(F)F)c2CS(=O)(=O)OC)cn1
InChIInChI=1S/C13H12F3NO4S2/c1-20-11-4-3-8(5-17-11)9-6-22-12(13(14,15)16)10(9)7-23(18,19)21-2/h3-6H,7H2,1-2H3
InChIKeyIJBRZZFOYSAZPW-UHFFFAOYSA-N
XLogP3.31
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate?
The IUPAC name of methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate (CID 141468341) is methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate.
What is the SMILES notation for methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate?
The canonical SMILES for methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate is COc1ccc(-c2csc(C(F)(F)F)c2CS(=O)(=O)OC)cn1.
What is the InChIKey of methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate?
The InChIKey is IJBRZZFOYSAZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S2/c1-20-11-4-3-8(5-17-11)9-6-22-12(13(14,15)16)10(9)7-23(18,19)21-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate?
methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate has a molecular weight of 367.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(6-methoxy-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methanesulfonate is sourced from PubChem (CID 141468341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).