methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate

C17H15ClF3NO4S — CID 42926572

IUPACmethyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CSc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H15ClF3NO4S/c1-25-16(24)10-2-4-13(5-3-10)26-8-12(23)9-27-15-14(18)6-11(7-22-15)17(19,20)21/h2-7,12,23H,8-9H2,1H3
InChIKeyRXPORGYRFGNARH-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.07
Rot. Bonds7

About methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate

methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate (PubChem CID 42926572) has the molecular formula C17H15ClF3NO4S and a molecular weight of 421.82 g/mol. Its IUPAC name is methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate
PubChem CID42926572
Molecular FormulaC17H15ClF3NO4S
Molecular Weight421.82 g/mol
Exact Mass421.04
IUPAC Namemethyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CSc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H15ClF3NO4S/c1-25-16(24)10-2-4-13(5-3-10)26-8-12(23)9-27-15-14(18)6-11(7-22-15)17(19,20)21/h2-7,12,23H,8-9H2,1H3
InChIKeyRXPORGYRFGNARH-UHFFFAOYSA-N
XLogP4.07
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate (CID 42926572) is methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)CSc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate?
The InChIKey is RXPORGYRFGNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4S/c1-25-16(24)10-2-4-13(5-3-10)26-8-12(23)9-27-15-14(18)6-11(7-22-15)17(19,20)21/h2-7,12,23H,8-9H2,1H3.
What are the key properties of methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate?
methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate has a molecular weight of 421.82 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 42926572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).