4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid

C17H15F3O3S — CID 166398732

IUPAC4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)15-5-2-1-4-14(15)12-7-9-13(10-8-12)24(23)11-3-6-16(21)22/h1-2,4-5,7-10H,3,6,11H2,(H,21,22)
InChIKeyOPMWJVHGDKBYBR-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.34
Rot. Bonds6

About 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid

4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid (PubChem CID 166398732) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid
PubChem CID166398732
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)15-5-2-1-4-14(15)12-7-9-13(10-8-12)24(23)11-3-6-16(21)22/h1-2,4-5,7-10H,3,6,11H2,(H,21,22)
InChIKeyOPMWJVHGDKBYBR-UHFFFAOYSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid?
The IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid (CID 166398732) is 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid.
What is the SMILES notation for 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid?
The canonical SMILES for 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid is O=C(O)CCCS(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid?
The InChIKey is OPMWJVHGDKBYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c18-17(19,20)15-5-2-1-4-14(15)12-7-9-13(10-8-12)24(23)11-3-6-16(21)22/h1-2,4-5,7-10H,3,6,11H2,(H,21,22).
What are the key properties of 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid?
4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid has a molecular weight of 356.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(trifluoromethyl)phenyl]phenyl]sulfinylbutanoic acid is sourced from PubChem (CID 166398732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).