3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid

C18H15NO7S — CID 155059132

IUPAC3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid
SMILES[2H]C([2H])(c1ccccc1)S(=O)(=O)OC1=C(N)O[C@@]([2H])(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H15NO7S/c19-17-16(26-27(23,24)10-11-5-2-1-3-6-11)14(20)15(25-17)12-7-4-8-13(9-12)18(21)22/h1-9,15H,10,19H2,(H,21,22)/t15-/m0/s1/i10D2,15D
InChIKeyZGSNYBKRAKJDIX-BCYJYSMKSA-N
MW392.40 g/mol
LogP1.70
Rot. Bonds6

About 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid

3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid (PubChem CID 155059132) has the molecular formula C18H15NO7S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid
PubChem CID155059132
Molecular FormulaC18H15NO7S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Name3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid
SMILES[2H]C([2H])(c1ccccc1)S(=O)(=O)OC1=C(N)O[C@@]([2H])(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H15NO7S/c19-17-16(26-27(23,24)10-11-5-2-1-3-6-11)14(20)15(25-17)12-7-4-8-13(9-12)18(21)22/h1-9,15H,10,19H2,(H,21,22)/t15-/m0/s1/i10D2,15D
InChIKeyZGSNYBKRAKJDIX-BCYJYSMKSA-N
XLogP1.70
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid?
The IUPAC name of 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid (CID 155059132) is 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid is [2H]C([2H])(c1ccccc1)S(=O)(=O)OC1=C(N)O[C@@]([2H])(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid?
The InChIKey is ZGSNYBKRAKJDIX-BCYJYSMKSA-N. The full InChI is InChI=1S/C18H15NO7S/c19-17-16(26-27(23,24)10-11-5-2-1-3-6-11)14(20)15(25-17)12-7-4-8-13(9-12)18(21)22/h1-9,15H,10,19H2,(H,21,22)/t15-/m0/s1/i10D2,15D.
What are the key properties of 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid?
3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid has a molecular weight of 392.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-amino-2-deuterio-4-[dideuterio(phenyl)methyl]sulfonyloxy-3-oxofuran-2-yl]benzoic acid is sourced from PubChem (CID 155059132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).