1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid

C13H14FN3O5S — CID 175091089

IUPAC1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)COS(=O)(=O)Cc2ccccc2)nn1
InChIInChI=1S/C13H14FN3O5S/c14-11(6-17-7-12(13(18)19)15-16-17)8-22-23(20,21)9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2,(H,18,19)
InChIKeyDWQBQHFACULFBW-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.86
Rot. Bonds8

About 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid

1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid (PubChem CID 175091089) has the molecular formula C13H14FN3O5S and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid
PubChem CID175091089
Molecular FormulaC13H14FN3O5S
Molecular Weight343.34 g/mol
Exact Mass343.06
IUPAC Name1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)COS(=O)(=O)Cc2ccccc2)nn1
InChIInChI=1S/C13H14FN3O5S/c14-11(6-17-7-12(13(18)19)15-16-17)8-22-23(20,21)9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2,(H,18,19)
InChIKeyDWQBQHFACULFBW-UHFFFAOYSA-N
XLogP0.86
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.86
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-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid (CID 175091089) is 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid is O=C(O)c1cn(CC(F)COS(=O)(=O)Cc2ccccc2)nn1.
What is the InChIKey of 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid?
The InChIKey is DWQBQHFACULFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O5S/c14-11(6-17-7-12(13(18)19)15-16-17)8-22-23(20,21)9-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2,(H,18,19).
What are the key properties of 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid?
1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 175091089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).