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

C13H9F6NO3S2 — CID 90418158

IUPAC[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)nsc1C(F)(F)F
InChIInChI=1S/C13H9F6NO3S2/c1-25(21,22)23-6-9-10(20-24-11(9)13(17,18)19)7-2-4-8(5-3-7)12(14,15)16/h2-5H,6H2,1H3
InChIKeyLKALZOIFRDLZRV-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.32
Rot. Bonds4

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

[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418158) has the molecular formula C13H9F6NO3S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418158
Molecular FormulaC13H9F6NO3S2
Molecular Weight405.34 g/mol
Exact Mass404.99
IUPAC Name[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)nsc1C(F)(F)F
InChIInChI=1S/C13H9F6NO3S2/c1-25(21,22)23-6-9-10(20-24-11(9)13(17,18)19)7-2-4-8(5-3-7)12(14,15)16/h2-5H,6H2,1H3
InChIKeyLKALZOIFRDLZRV-UHFFFAOYSA-N
XLogP4.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.32
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 [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418158) is [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)nsc1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is LKALZOIFRDLZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3S2/c1-25(21,22)23-6-9-10(20-24-11(9)13(17,18)19)7-2-4-8(5-3-7)12(14,15)16/h2-5H,6H2,1H3.
What are the key properties of [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate?
[5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 405.34 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).