methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate

C15H11F3O2S — CID 138972698

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2S/c1-20-14(19)10-5-7-12(8-6-10)21-13-4-2-3-11(9-13)15(16,17)18/h2-9H,1H3
InChIKeyPHIXDKRNNGUQTJ-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.64
Rot. Bonds3

About methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate

methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 138972698) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID138972698
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2S/c1-20-14(19)10-5-7-12(8-6-10)21-13-4-2-3-11(9-13)15(16,17)18/h2-9H,1H3
InChIKeyPHIXDKRNNGUQTJ-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 138972698) is methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate is COC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is PHIXDKRNNGUQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-20-14(19)10-5-7-12(8-6-10)21-13-4-2-3-11(9-13)15(16,17)18/h2-9H,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate?
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 312.31 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 138972698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).