2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid

C9H8F3NO5S — CID 2473183

IUPAC2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO5S/c10-9(11,12)18-6-1-3-7(4-2-6)19(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyQMBSEHPTXYDUHE-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.95
Rot. Bonds5

About 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid

2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid (PubChem CID 2473183) has the molecular formula C9H8F3NO5S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
PubChem CID2473183
Molecular FormulaC9H8F3NO5S
Molecular Weight299.23 g/mol
Exact Mass299.01
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO5S/c10-9(11,12)18-6-1-3-7(4-2-6)19(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyQMBSEHPTXYDUHE-UHFFFAOYSA-N
XLogP0.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
N-(3-phenylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 78768135
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-[(2-chlorophenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 78781618
N-(1-amino-4-methylpentan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 119586355
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
N-(5-chloro-2-methylphenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 78780570
N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99872886
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid (CID 2473183) is 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
The InChIKey is QMBSEHPTXYDUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5S/c10-9(11,12)18-6-1-3-7(4-2-6)19(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15).
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid?
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid has a molecular weight of 299.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 2473183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).