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

C12H9ClF3NO3S2 — CID 174996624

IUPACmethyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-20-22(18,19)6-9-10(7-2-4-8(13)5-3-7)17-21-11(9)12(14,15)16/h2-5H,6H2,1H3
InChIKeyKNCIXLCEZYVUQS-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.96
Rot. Bonds4

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

methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (PubChem CID 174996624) has the molecular formula C12H9ClF3NO3S2 and a molecular weight of 371.79 g/mol. Its IUPAC name is methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
PubChem CID174996624
Molecular FormulaC12H9ClF3NO3S2
Molecular Weight371.79 g/mol
Exact Mass370.97
IUPAC Namemethyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3S2/c1-20-22(18,19)6-9-10(7-2-4-8(13)5-3-7)17-21-11(9)12(14,15)16/h2-5H,6H2,1H3
InChIKeyKNCIXLCEZYVUQS-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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Related Compounds

[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl] ethanesulfonate
CID 174831826
methyl [3-(2,6-difluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
CID 174996383
3-(4-chlorophenyl)-4-[(2,6-difluorophenoxy)methyl]-5-(trifluoromethyl)-1,2-thiazole
CID 141468358
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
CID 90417633
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360
4-[(2,6-difluorophenoxy)methyl]-3-(4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazole
CID 141468334
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]-2-(difluoromethyl)phenyl]propanoic acid
CID 118184938
(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
6-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxan-4-one
CID 175586647
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333

Frequently Asked Questions

What is the IUPAC name of methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The IUPAC name of methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (CID 174996624) is methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.
What is the SMILES notation for methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The canonical SMILES for methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is COS(=O)(=O)Cc1c(-c2ccc(Cl)cc2)nsc1C(F)(F)F.
What is the InChIKey of methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The InChIKey is KNCIXLCEZYVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3S2/c1-20-22(18,19)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 methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]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 methyl [3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is sourced from PubChem (CID 174996624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).