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

C12H8ClF4NO3S2 — CID 90418644

IUPAC[3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(Cl)cc2F)nsc1C(F)(F)F
InChIInChI=1S/C12H8ClF4NO3S2/c1-23(19,20)21-5-8-10(18-22-11(8)12(15,16)17)7-3-2-6(13)4-9(7)14/h2-4H,5H2,1H3
InChIKeyGPXDEZHICYWRMX-UHFFFAOYSA-N
MW389.78 g/mol
LogP4.10
Rot. Bonds4

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

[3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418644) has the molecular formula C12H8ClF4NO3S2 and a molecular weight of 389.78 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418644
Molecular FormulaC12H8ClF4NO3S2
Molecular Weight389.78 g/mol
Exact Mass388.96
IUPAC Name[3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(Cl)cc2F)nsc1C(F)(F)F
InChIInChI=1S/C12H8ClF4NO3S2/c1-23(19,20)21-5-8-10(18-22-11(8)12(15,16)17)7-3-2-6(13)4-9(7)14/h2-4H,5H2,1H3
InChIKeyGPXDEZHICYWRMX-UHFFFAOYSA-N
XLogP4.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.78
LogP ≤ 54.10
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-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418644) is [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1c(-c2ccc(Cl)cc2F)nsc1C(F)(F)F.
What is the InChIKey of [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is GPXDEZHICYWRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4NO3S2/c1-23(19,20)21-5-8-10(18-22-11(8)12(15,16)17)7-3-2-6(13)4-9(7)14/h2-4H,5H2,1H3.
What are the key properties of [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 389.78 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).