4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid

C13H12F3NO4S — CID 88611497

IUPAC4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid
SMILESCC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h2-5,10H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyKEQSVWAXYYCJKA-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.78
Rot. Bonds5

About 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid

4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid (PubChem CID 88611497) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid
PubChem CID88611497
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC Name4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid
SMILESCC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C13H12F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h2-5,10H,6H2,1H3,(H,17,19)(H,20,21)
InChIKeyKEQSVWAXYYCJKA-UHFFFAOYSA-N
XLogP2.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(acetylsulfanylmethyl)-3-methylbutanoyl]amino]benzoic acid
CID 88611494
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
4-[(2,2-difluoro-3-iodopropanoyl)amino]benzoic acid
CID 14154841
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
CID 88611493
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid (CID 88611497) is 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid is CC(=O)SCC(C(=O)Nc1ccc(C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid?
The InChIKey is KEQSVWAXYYCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h2-5,10H,6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid?
4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid has a molecular weight of 335.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]benzoic acid is sourced from PubChem (CID 88611497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).