2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid

C20H17F3O5S — CID 56595440

IUPAC2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17F3O5S/c1-2-10-29(26,27)17-5-3-4-14(11-17)6-7-15-12-16(20(21,22)23)8-9-18(15)28-13-19(24)25/h3-5,8-9,11-12H,2,10,13H2,1H3,(H,24,25)
InChIKeyYSUFWQPYQAQTBO-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 56595440) has the molecular formula C20H17F3O5S and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID56595440
Molecular FormulaC20H17F3O5S
Molecular Weight426.41 g/mol
Exact Mass426.07
IUPAC Name2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17F3O5S/c1-2-10-29(26,27)17-5-3-4-14(11-17)6-7-15-12-16(20(21,22)23)8-9-18(15)28-13-19(24)25/h3-5,8-9,11-12H,2,10,13H2,1H3,(H,24,25)
InChIKeyYSUFWQPYQAQTBO-UHFFFAOYSA-N
XLogP3.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 56595440) is 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid is CCCS(=O)(=O)c1cccc(C#Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is YSUFWQPYQAQTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5S/c1-2-10-29(26,27)17-5-3-4-14(11-17)6-7-15-12-16(20(21,22)23)8-9-18(15)28-13-19(24)25/h3-5,8-9,11-12H,2,10,13H2,1H3,(H,24,25).
What are the key properties of 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 426.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 56595440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).