4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid

C11H11F3O4S — CID 43351605

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O4S/c12-11(13,14)8-3-1-4-9(7-8)19(17,18)6-2-5-10(15)16/h1,3-4,7H,2,5-6H2,(H,15,16)
InChIKeyQYZMBWGNKBJGDG-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.34
Rot. Bonds5

About 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid

4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid (PubChem CID 43351605) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
PubChem CID43351605
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O4S/c12-11(13,14)8-3-1-4-9(7-8)19(17,18)6-2-5-10(15)16/h1,3-4,7H,2,5-6H2,(H,15,16)
InChIKeyQYZMBWGNKBJGDG-UHFFFAOYSA-N
XLogP2.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
2-[[3-(Trifluoromethyl)phenyl]thio]acetic acid
CID 2801046
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
4-Benzenesulfonyl-butyric acid
CID 6499590
[(4-Fluorobenzyl)sulfonyl]acetic acid
CID 11447598
3-[(2-Fluorobenzyl)sulfonyl]propanoic acid
CID 3236323
3-[3-(Trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
2-(2-Methylbenzenesulfonyl)acetic acid
CID 60890294
Acetic acid, ([1,1'-biphenyl]-3-ylsulfonyl)-
CID 515137
1-((3,4-Dimethylphenyl)sulfonyl)cyclopropanecarboxylic acid
CID 846187

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid (CID 43351605) is 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid is O=C(O)CCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
The InChIKey is QYZMBWGNKBJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c12-11(13,14)8-3-1-4-9(7-8)19(17,18)6-2-5-10(15)16/h1,3-4,7H,2,5-6H2,(H,15,16).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid?
4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid has a molecular weight of 296.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 43351605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).