1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid

C13H14FN3O5S — CID 129302213

IUPAC1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H](F)Cn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C13H14FN3O5S/c1-9-2-4-11(5-3-9)23(20,21)22-8-10(14)6-17-7-12(13(18)19)15-16-17/h2-5,7,10H,6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyFYBNUTDOEQVBFG-JTQLQIEISA-N
MW343.34 g/mol
LogP1.03
Rot. Bonds7

About 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid

1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid (PubChem CID 129302213) has the molecular formula C13H14FN3O5S and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid
PubChem CID129302213
Molecular FormulaC13H14FN3O5S
Molecular Weight343.34 g/mol
Exact Mass343.06
IUPAC Name1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H](F)Cn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C13H14FN3O5S/c1-9-2-4-11(5-3-9)23(20,21)22-8-10(14)6-17-7-12(13(18)19)15-16-17/h2-5,7,10H,6,8H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyFYBNUTDOEQVBFG-JTQLQIEISA-N
XLogP1.03
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid (CID 129302213) is 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@@H](F)Cn2cc(C(=O)O)nn2)cc1.
What is the InChIKey of 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid?
The InChIKey is FYBNUTDOEQVBFG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FN3O5S/c1-9-2-4-11(5-3-9)23(20,21)22-8-10(14)6-17-7-12(13(18)19)15-16-17/h2-5,7,10H,6,8H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid?
1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129302213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).