pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate

C17H13F3N2O2S — CID 57107377

IUPACpyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate
SMILESCc1ccc(-c2cc(S(=O)On3cccn3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-12-3-5-13(6-4-12)14-9-15(17(18,19)20)11-16(10-14)25(23)24-22-8-2-7-21-22/h2-11H,1H3
InChIKeyXYDVFZAYEAOYTF-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.03
Rot. Bonds4

About pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate

pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate (PubChem CID 57107377) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Namepyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate
PubChem CID57107377
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Namepyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate
SMILESCc1ccc(-c2cc(S(=O)On3cccn3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-12-3-5-13(6-4-12)14-9-15(17(18,19)20)11-16(10-14)25(23)24-22-8-2-7-21-22/h2-11H,1H3
InChIKeyXYDVFZAYEAOYTF-UHFFFAOYSA-N
XLogP4.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-phenylphenyl)-N-pyrazol-1-yl-3-(trifluoromethyl)benzenesulfonamide
CID 67648877
3-(difluoromethyl)-2-(3-phenylphenyl)-N-pyrazol-1-ylbenzenesulfonamide
CID 67662203

Frequently Asked Questions

What is the IUPAC name of pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate?
The IUPAC name of pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate (CID 57107377) is pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate is Cc1ccc(-c2cc(S(=O)On3cccn3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate?
The InChIKey is XYDVFZAYEAOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-12-3-5-13(6-4-12)14-9-15(17(18,19)20)11-16(10-14)25(23)24-22-8-2-7-21-22/h2-11H,1H3.
What are the key properties of pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate?
pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate has a molecular weight of 366.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-yl 3-(4-methylphenyl)-5-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 57107377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).