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

C13H12F3NO3S2 — CID 90418255

IUPAC[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate
SMILESCc1ccc(-c2csc(C(F)(F)F)c2COS(C)(=O)=O)cn1
InChIInChI=1S/C13H12F3NO3S2/c1-8-3-4-9(5-17-8)11-7-21-12(13(14,15)16)10(11)6-20-22(2,18)19/h3-5,7H,6H2,1-2H3
InChIKeyKNOYMYJJCCKRCW-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.61
Rot. Bonds4

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

[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate (PubChem CID 90418255) has the molecular formula C13H12F3NO3S2 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate
PubChem CID90418255
Molecular FormulaC13H12F3NO3S2
Molecular Weight351.37 g/mol
Exact Mass351.02
IUPAC Name[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate
SMILESCc1ccc(-c2csc(C(F)(F)F)c2COS(C)(=O)=O)cn1
InChIInChI=1S/C13H12F3NO3S2/c1-8-3-4-9(5-17-8)11-7-21-12(13(14,15)16)10(11)6-20-22(2,18)19/h3-5,7H,6H2,1-2H3
InChIKeyKNOYMYJJCCKRCW-UHFFFAOYSA-N
XLogP3.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.61
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-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate?
The IUPAC name of [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate (CID 90418255) is [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate?
The canonical SMILES for [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate is Cc1ccc(-c2csc(C(F)(F)F)c2COS(C)(=O)=O)cn1.
What is the InChIKey of [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate?
The InChIKey is KNOYMYJJCCKRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S2/c1-8-3-4-9(5-17-8)11-7-21-12(13(14,15)16)10(11)6-20-22(2,18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate?
[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate has a molecular weight of 351.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)thiophen-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90418255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).