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

C12H9ClF3NO3S2 — CID 174831826

IUPAC[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-2-22(18,19)20-10-9(7-3-5-8(13)6-4-7)17-21-11(10)12(14,15)16/h3-6H,2H2,1H3
InChIKeyATLMWVKZUGSMMC-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.21
Rot. Bonds4

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

[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate (PubChem CID 174831826) 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] ethanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
PubChem CID174831826
Molecular FormulaC12H9ClF3NO3S2
Molecular Weight371.79 g/mol
Exact Mass370.97
IUPAC Name[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-2-22(18,19)20-10-9(7-3-5-8(13)6-4-7)17-21-11(10)12(14,15)16/h3-6H,2H2,1H3
InChIKeyATLMWVKZUGSMMC-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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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Related Compounds

methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
CID 174996624
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
[3-(4-chlorophenyl)-1,2-benzothiazol-6-yl] trifluoromethanesulfonate
CID 86585419
6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one
CID 175586647
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 90417633
3-(5-chloro-2-pyridinyl)-4-ethyl-5-(trifluoromethyl)-1,2-thiazole
CID 166657357
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
4-[(2,6-difluorophenoxy)methyl]-3-(4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazole
CID 141468334
(4E,6Z,8E)-7-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-6,8-difluoro-2-methyldeca-4,6,8-trien-1-ol
CID 166656961
ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
CID 121234846
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2-(difluoromethyl)phenyl]propanoic acid
CID 118184938

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate (CID 174831826) is [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate is CCS(=O)(=O)Oc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate?
The InChIKey is ATLMWVKZUGSMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3S2/c1-2-22(18,19)20-10-9(7-3-5-8(13)6-4-7)17-21-11(10)12(14,15)16/h3-6H,2H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate?
[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate has a molecular weight of 371.79 g/mol, XLogP of 4.21, 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] ethanesulfonate is sourced from PubChem (CID 174831826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).