3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid

C15H17F3O4S — CID 22315092

IUPAC3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)23(21,22)12-7-5-11(6-8-12)13(14(19)20)9-10-3-1-2-4-10/h5-8,10,13H,1-4,9H2,(H,19,20)
InChIKeyBYUMLEPFXRGCCA-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.73
Rot. Bonds5

About 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid

3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid (PubChem CID 22315092) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
PubChem CID22315092
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)23(21,22)12-7-5-11(6-8-12)13(14(19)20)9-10-3-1-2-4-10/h5-8,10,13H,1-4,9H2,(H,19,20)
InChIKeyBYUMLEPFXRGCCA-UHFFFAOYSA-N
XLogP3.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Mesylphenylacetic acid
CID 572345
[2-(Biphenyl-4-sulfonyl)phenyl]acetic Acid
CID 44479701
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-[2-[4-(4-Fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
4-(Trifluoromethylsulfony)phenylacetic acid
CID 40427164
(+/-)-2-[2-(Biphenyl-4-sulfonyl)phenyl]propionic Acid
CID 44479702
2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid (CID 22315092) is 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid is O=C(O)C(CC1CCCC1)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
The InChIKey is BYUMLEPFXRGCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c16-15(17,18)23(21,22)12-7-5-11(6-8-12)13(14(19)20)9-10-3-1-2-4-10/h5-8,10,13H,1-4,9H2,(H,19,20).
What are the key properties of 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid?
3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid has a molecular weight of 350.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 22315092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).