3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid

C10H10F3NO4S — CID 64695871

IUPAC3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESNCC(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)6-2-1-3-7(4-6)19(17,18)8(5-14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKeyMKLRZWZHLTZNGJ-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.89
Rot. Bonds4

About 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid

3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 64695871) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID64695871
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESNCC(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)6-2-1-3-7(4-6)19(17,18)8(5-14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKeyMKLRZWZHLTZNGJ-UHFFFAOYSA-N
XLogP0.89
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 64695871) is 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid is NCC(C(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is MKLRZWZHLTZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c11-10(12,13)6-2-1-3-7(4-6)19(17,18)8(5-14)9(15)16/h1-4,8H,5,14H2,(H,15,16).
What are the key properties of 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid has a molecular weight of 297.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 64695871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).