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

C14H14F3NO3S2 — CID 90418592

IUPAC[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)cc1
InChIInChI=1S/C14H14F3NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-21-23(2,19)20)13(22-18-12)14(15,16)17/h4-7H,3,8H2,1-2H3
InChIKeyXUZSXTCZJKQFCU-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.87
Rot. Bonds5

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

[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418592) has the molecular formula C14H14F3NO3S2 and a molecular weight of 365.40 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418592
Molecular FormulaC14H14F3NO3S2
Molecular Weight365.40 g/mol
Exact Mass365.04
IUPAC Name[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)cc1
InChIInChI=1S/C14H14F3NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-21-23(2,19)20)13(22-18-12)14(15,16)17/h4-7H,3,8H2,1-2H3
InChIKeyXUZSXTCZJKQFCU-UHFFFAOYSA-N
XLogP3.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.87
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-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418592) is [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is CCc1ccc(-c2nsc(C(F)(F)F)c2COS(C)(=O)=O)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is XUZSXTCZJKQFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-21-23(2,19)20)13(22-18-12)14(15,16)17/h4-7H,3,8H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 365.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).