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

C12H9ClF3NO3S2 — CID 90418265

IUPAC[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-22(18,19)20-6-9-10(7-2-4-8(13)5-3-7)17-21-11(9)12(14,15)16/h2-5H,6H2,1H3
InChIKeyIFERQEKIHKJDCM-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.96
Rot. Bonds4

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

[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (PubChem CID 90418265) has the molecular formula C12H9ClF3NO3S2 and a molecular weight of 371.79 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
PubChem CID90418265
Molecular FormulaC12H9ClF3NO3S2
Molecular Weight371.79 g/mol
Exact Mass370.97
IUPAC Name[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-22(18,19)20-6-9-10(7-2-4-8(13)5-3-7)17-21-11(9)12(14,15)16/h2-5H,6H2,1H3
InChIKeyIFERQEKIHKJDCM-UHFFFAOYSA-N
XLogP3.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 53.96
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-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate (CID 90418265) is [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
The InChIKey is IFERQEKIHKJDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3S2/c1-22(18,19)20-6-9-10(7-2-4-8(13)5-3-7)17-21-11(9)12(14,15)16/h2-5H,6H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate?
[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate has a molecular weight of 371.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90418265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).