[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate

C13H12F3NO4S2 — CID 90418887

IUPAC[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCOc1cccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c1
InChIInChI=1S/C13H12F3NO4S2/c1-20-9-5-3-4-8(6-9)11-10(7-21-23(2,18)19)12(22-17-11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyOXNHTLXGVZCAQV-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.31
Rot. Bonds5

About [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate

[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418887) has the molecular formula C13H12F3NO4S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418887
Molecular FormulaC13H12F3NO4S2
Molecular Weight367.37 g/mol
Exact Mass367.02
IUPAC Name[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCOc1cccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c1
InChIInChI=1S/C13H12F3NO4S2/c1-20-9-5-3-4-8(6-9)11-10(7-21-23(2,18)19)12(22-17-11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyOXNHTLXGVZCAQV-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 [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418887) is [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is COc1cccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is OXNHTLXGVZCAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S2/c1-20-9-5-3-4-8(6-9)11-10(7-21-23(2,18)19)12(22-17-11)13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl 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 [3-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).