methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate

C19H18ClF3O4S — CID 59001938

IUPACmethyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClF3O4S/c1-26-18(25)9-12-2-7-17(16(20)8-12)28-11-14(24)10-27-15-5-3-13(4-6-15)19(21,22)23/h2-8,14,24H,9-11H2,1H3
InChIKeySXHOJWOWMZWXCM-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate

methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate (PubChem CID 59001938) has the molecular formula C19H18ClF3O4S and a molecular weight of 434.86 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
PubChem CID59001938
Molecular FormulaC19H18ClF3O4S
Molecular Weight434.86 g/mol
Exact Mass434.06
IUPAC Namemethyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C19H18ClF3O4S/c1-26-18(25)9-12-2-7-17(16(20)8-12)28-11-14(24)10-27-15-5-3-13(4-6-15)19(21,22)23/h2-8,14,24H,9-11H2,1H3
InChIKeySXHOJWOWMZWXCM-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate (CID 59001938) is methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate is COC(=O)Cc1ccc(SCC(O)COc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The InChIKey is SXHOJWOWMZWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O4S/c1-26-18(25)9-12-2-7-17(16(20)8-12)28-11-14(24)10-27-15-5-3-13(4-6-15)19(21,22)23/h2-8,14,24H,9-11H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate has a molecular weight of 434.86 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate is sourced from PubChem (CID 59001938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).