2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

C9H6F5NO4S — CID 10829415

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO4S/c1-2(9(16)17)15-20(18,19)8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3,(H,16,17)
InChIKeyVAGZICJVOULMOI-UHFFFAOYSA-N
MW319.21 g/mol
LogP1.13
Rot. Bonds4

About 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (PubChem CID 10829415) has the molecular formula C9H6F5NO4S and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
PubChem CID10829415
Molecular FormulaC9H6F5NO4S
Molecular Weight319.21 g/mol
Exact Mass318.99
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6F5NO4S/c1-2(9(16)17)15-20(18,19)8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3,(H,16,17)
InChIKeyVAGZICJVOULMOI-UHFFFAOYSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanamide
CID 10042482
2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 167791905
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
CID 102431537
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
CID 122068116
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (CID 10829415) is 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is VAGZICJVOULMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO4S/c1-2(9(16)17)15-20(18,19)8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3,(H,16,17).
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 319.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10829415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).