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

C13H11F4NO3S2 — CID 90418057

IUPAC[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H11F4NO3S2/c1-7-3-4-8(10(14)5-7)11-9(6-21-23(2,19)20)12(22-18-11)13(15,16)17/h3-5H,6H2,1-2H3
InChIKeyDHKXKFBKLXHJKT-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.75
Rot. Bonds4

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

[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418057) has the molecular formula C13H11F4NO3S2 and a molecular weight of 369.36 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418057
Molecular FormulaC13H11F4NO3S2
Molecular Weight369.36 g/mol
Exact Mass369.01
IUPAC Name[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H11F4NO3S2/c1-7-3-4-8(10(14)5-7)11-9(6-21-23(2,19)20)12(22-18-11)13(15,16)17/h3-5H,6H2,1-2H3
InChIKeyDHKXKFBKLXHJKT-UHFFFAOYSA-N
XLogP3.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.75
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 [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418057) is [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is Cc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)c(F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is DHKXKFBKLXHJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO3S2/c1-7-3-4-8(10(14)5-7)11-9(6-21-23(2,19)20)12(22-18-11)13(15,16)17/h3-5H,6H2,1-2H3.
What are the key properties of [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 369.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).