methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate

C13H15F3O3S — CID 90196370

IUPACmethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
SMILESCOC(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S/c1-19-12(18)8-10(17)6-7-20-11-4-2-9(3-5-11)13(14,15)16/h2-5,10,17H,6-8H2,1H3
InChIKeySFYLRRFHVBKWFJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate

methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate (PubChem CID 90196370) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
PubChem CID90196370
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Namemethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
SMILESCOC(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S/c1-19-12(18)8-10(17)6-7-20-11-4-2-9(3-5-11)13(14,15)16/h2-5,10,17H,6-8H2,1H3
InChIKeySFYLRRFHVBKWFJ-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The IUPAC name of methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate (CID 90196370) is methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The canonical SMILES for methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate is COC(=O)CC(O)CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The InChIKey is SFYLRRFHVBKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-19-12(18)8-10(17)6-7-20-11-4-2-9(3-5-11)13(14,15)16/h2-5,10,17H,6-8H2,1H3.
What are the key properties of methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate?
methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate has a molecular weight of 308.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate is sourced from PubChem (CID 90196370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).