2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C10H8F5NO4S — CID 167791905

IUPAC2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1c(F)cc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H8F5NO4S/c1-4(9(17)18)16-21(19,20)8-6(11)2-5(3-7(8)12)10(13,14)15/h2-4,16H,1H3,(H,17,18)
InChIKeyBBSLEOPIOHHUAE-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.74
Rot. Bonds4

About 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 167791905) has the molecular formula C10H8F5NO4S and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID167791905
Molecular FormulaC10H8F5NO4S
Molecular Weight333.23 g/mol
Exact Mass333.01
IUPAC Name2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1c(F)cc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H8F5NO4S/c1-4(9(17)18)16-21(19,20)8-6(11)2-5(3-7(8)12)10(13,14)15/h2-4,16H,1H3,(H,17,18)
InChIKeyBBSLEOPIOHHUAE-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 122068118
2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 10829415
2,6-difluoro-N-[1-(1-hydroxyethyl)cyclopropyl]-4-(trifluoromethyl)benzenesulfonamide
CID 166295530
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
(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-[(2,4,6-trifluorophenyl)sulfonylamino]butanoic acid
CID 54881567
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 166436003
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 28549157

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 167791905) is 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1c(F)cc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is BBSLEOPIOHHUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO4S/c1-4(9(17)18)16-21(19,20)8-6(11)2-5(3-7(8)12)10(13,14)15/h2-4,16H,1H3,(H,17,18).
What are the key properties of 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 333.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 167791905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).