methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate

C13H10F5NO4S2 — CID 174996383

IUPACmethyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOc1cc(F)c(-c2nsc(C(F)(F)F)c2CS(=O)(=O)OC)c(F)c1
InChIInChI=1S/C13H10F5NO4S2/c1-22-6-3-8(14)10(9(15)4-6)11-7(5-25(20,21)23-2)12(24-19-11)13(16,17)18/h3-4H,5H2,1-2H3
InChIKeyBMZURSYWDIANCQ-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.59
Rot. Bonds5

About methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate

methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (PubChem CID 174996383) has the molecular formula C13H10F5NO4S2 and a molecular weight of 403.35 g/mol. Its IUPAC name is methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
PubChem CID174996383
Molecular FormulaC13H10F5NO4S2
Molecular Weight403.35 g/mol
Exact Mass403.00
IUPAC Namemethyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOc1cc(F)c(-c2nsc(C(F)(F)F)c2CS(=O)(=O)OC)c(F)c1
InChIInChI=1S/C13H10F5NO4S2/c1-22-6-3-8(14)10(9(15)4-6)11-7(5-25(20,21)23-2)12(24-19-11)13(16,17)18/h3-4H,5H2,1-2H3
InChIKeyBMZURSYWDIANCQ-UHFFFAOYSA-N
XLogP3.59
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.59
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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Related Compounds

methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
CID 174996624
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
CID 174831826
(2-chloro-6-fluoro-4-methoxyphenyl)methanesulfonyl chloride
CID 84809935
(2,6-difluoro-4-methoxyphenyl)methanamine;hydrochloride
CID 162342560
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
2,6-difluoro-4-methoxybenzenesulfonyl chloride
CID 54592549
1-[(2,6-difluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117303787
(4-methoxyphenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692086
3-(2,6-difluoro-4-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-pyrrole
CID 134531950
(2,6-difluoro-4-methoxyphenyl)methanol
CID 3736239
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500

Frequently Asked Questions

What is the IUPAC name of methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The IUPAC name of methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (CID 174996383) is methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.
What is the SMILES notation for methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The canonical SMILES for methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is COc1cc(F)c(-c2nsc(C(F)(F)F)c2CS(=O)(=O)OC)c(F)c1.
What is the InChIKey of methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The InChIKey is BMZURSYWDIANCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO4S2/c1-22-6-3-8(14)10(9(15)4-6)11-7(5-25(20,21)23-2)12(24-19-11)13(16,17)18/h3-4H,5H2,1-2H3.
What are the key properties of methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate has a molecular weight of 403.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is sourced from PubChem (CID 174996383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).