3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C10H10F3NO4S — CID 697903

IUPAC3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)
InChIKeyXNOHFTISYMPZGD-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.46
Rot. Bonds5

About 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 697903) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID697903
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)
InChIKeyXNOHFTISYMPZGD-UHFFFAOYSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 697903) is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is XNOHFTISYMPZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 297.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 697903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).