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

C15H14F5NO3S2 — CID 90418228

IUPAC[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COS(C)(=O)=O)cc1
InChIInChI=1S/C15H14F5NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-24-26(2,22)23)13(25-21-12)14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyQRJMFUXSLHNTDK-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.50
Rot. Bonds6

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

[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418228) has the molecular formula C15H14F5NO3S2 and a molecular weight of 415.41 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418228
Molecular FormulaC15H14F5NO3S2
Molecular Weight415.41 g/mol
Exact Mass415.03
IUPAC Name[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COS(C)(=O)=O)cc1
InChIInChI=1S/C15H14F5NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-24-26(2,22)23)13(25-21-12)14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyQRJMFUXSLHNTDK-UHFFFAOYSA-N
XLogP4.50
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418228) is [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is CCc1ccc(-c2nsc(C(F)(F)C(F)(F)F)c2COS(C)(=O)=O)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is QRJMFUXSLHNTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO3S2/c1-3-9-4-6-10(7-5-9)12-11(8-24-26(2,22)23)13(25-21-12)14(16,17)15(18,19)20/h4-7H,3,8H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 415.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).