4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid

C18H13F3N2O6S — CID 175210159

IUPAC4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2nc(OS(=O)(=O)C(F)(F)F)c3ccccc3c2=O)cc1
InChIInChI=1S/C18H13F3N2O6S/c19-18(20,21)30(27,28)29-15-13-3-1-2-4-14(13)16(24)23(22-15)10-9-11-5-7-12(8-6-11)17(25)26/h1-8H,9-10H2,(H,25,26)
InChIKeyGBZMLZFENCYSBN-UHFFFAOYSA-N
MW442.37 g/mol
LogP2.57
Rot. Bonds6

About 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid

4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid (PubChem CID 175210159) has the molecular formula C18H13F3N2O6S and a molecular weight of 442.37 g/mol. Its IUPAC name is 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid
PubChem CID175210159
Molecular FormulaC18H13F3N2O6S
Molecular Weight442.37 g/mol
Exact Mass442.04
IUPAC Name4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2nc(OS(=O)(=O)C(F)(F)F)c3ccccc3c2=O)cc1
InChIInChI=1S/C18H13F3N2O6S/c19-18(20,21)30(27,28)29-15-13-3-1-2-4-14(13)16(24)23(22-15)10-9-11-5-7-12(8-6-11)17(25)26/h1-8H,9-10H2,(H,25,26)
InChIKeyGBZMLZFENCYSBN-UHFFFAOYSA-N
XLogP2.57
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
CID 155346388
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
CID 10473677
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-[methyl(2-phenylethyl)amino]-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
CID 88924897
[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-1-methyl-2-oxoquinolin-3-yl] trifluoromethanesulfonate
CID 90355540
4-(2-hydroxyethyl)benzoic acid
CID 506062
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
CID 59405833
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid (CID 175210159) is 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2nc(OS(=O)(=O)C(F)(F)F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid?
The InChIKey is GBZMLZFENCYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O6S/c19-18(20,21)30(27,28)29-15-13-3-1-2-4-14(13)16(24)23(22-15)10-9-11-5-7-12(8-6-11)17(25)26/h1-8H,9-10H2,(H,25,26).
What are the key properties of 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid?
4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid has a molecular weight of 442.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 175210159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).