ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate

C24H22F4O2S — CID 145473161

IUPACethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate
SMILESCC.COC(=O)Cc1cccc(Sc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)c1
InChIInChI=1S/C22H16F4O2S.C2H6/c1-28-21(27)11-14-4-2-6-17(10-14)29-18-7-3-5-15(12-18)19-9-8-16(13-20(19)23)22(24,25)26;1-2/h2-10,12-13H,11H2,1H3;1-2H3
InChIKeyXFVXJLUAVMVBLF-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.40
Rot. Bonds5

About ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate

ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate (PubChem CID 145473161) has the molecular formula C24H22F4O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate
PubChem CID145473161
Molecular FormulaC24H22F4O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Nameethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate
SMILESCC.COC(=O)Cc1cccc(Sc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)c1
InChIInChI=1S/C22H16F4O2S.C2H6/c1-28-21(27)11-14-4-2-6-17(10-14)29-18-7-3-5-15(12-18)19-9-8-16(13-20(19)23)22(24,25)26;1-2/h2-10,12-13H,11H2,1H3;1-2H3
InChIKeyXFVXJLUAVMVBLF-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate 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''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
2-[3-Fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid
CID 150079419
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
Ethyl 2-([1,1'-biphenyl]-4-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961890
Tert-butyl 2-(4-phenylphenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961896
Methyl 2-[3-fluoro-4-(4-thianthren-5-ium-5-ylphenyl)phenyl]propanoate
CID 138961690
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
Flurbiprofen methylester-derived thianthrenium salt
CID 138961696
2-[2-[3-(Trifluoromethyl)phenyl]sulfanylphenyl]acetate
CID 6947877

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate (CID 145473161) is ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate is CC.COC(=O)Cc1cccc(Sc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)c1.
What is the InChIKey of ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate?
The InChIKey is XFVXJLUAVMVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O2S.C2H6/c1-28-21(27)11-14-4-2-6-17(10-14)29-18-7-3-5-15(12-18)19-9-8-16(13-20(19)23)22(24,25)26;1-2/h2-10,12-13H,11H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate?
ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate has a molecular weight of 450.50 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[3-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 145473161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).