2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

C18H17F3O5S — CID 22321028

IUPAC2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
SMILESCOC(C(=O)O)(c1ccccc1)C(F)(F)F.O=C(O)CSc1ccccc1
InChIInChI=1S/C10H9F3O3.C8H8O2S/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;9-8(10)6-11-7-4-2-1-3-5-7/h2-6H,1H3,(H,14,15);1-5H,6H2,(H,9,10)
InChIKeyBGORKRAOKPLNOK-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.04
Rot. Bonds6

About 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid

2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid (PubChem CID 22321028) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
PubChem CID22321028
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
SMILESCOC(C(=O)O)(c1ccccc1)C(F)(F)F.O=C(O)CSc1ccccc1
InChIInChI=1S/C10H9F3O3.C8H8O2S/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;9-8(10)6-11-7-4-2-1-3-5-7/h2-6H,1H3,(H,14,15);1-5H,6H2,(H,9,10)
InChIKeyBGORKRAOKPLNOK-UHFFFAOYSA-N
XLogP4.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The IUPAC name of 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid (CID 22321028) is 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid.
What is the SMILES notation for 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The canonical SMILES for 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid is COC(C(=O)O)(c1ccccc1)C(F)(F)F.O=C(O)CSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
The InChIKey is BGORKRAOKPLNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3.C8H8O2S/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7;9-8(10)6-11-7-4-2-1-3-5-7/h2-6H,1H3,(H,14,15);1-5H,6H2,(H,9,10).
What are the key properties of 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid?
2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid has a molecular weight of 402.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid is sourced from PubChem (CID 22321028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).