2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid

C12H13N3O5S — CID 139489034

IUPAC2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)OCc1cn(-c2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H13N3O5S/c1-21(18,19)20-8-10-7-15(14-13-10)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyWDEVIOOTFLEQTH-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.37
Rot. Bonds6

About 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid

2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid (PubChem CID 139489034) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
PubChem CID139489034
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)OCc1cn(-c2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H13N3O5S/c1-21(18,19)20-8-10-7-15(14-13-10)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyWDEVIOOTFLEQTH-UHFFFAOYSA-N
XLogP0.37
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.37
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 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid (CID 139489034) is 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid is CS(=O)(=O)OCc1cn(-c2ccc(CC(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid?
The InChIKey is WDEVIOOTFLEQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-21(18,19)20-8-10-7-15(14-13-10)11-4-2-9(3-5-11)6-12(16)17/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid?
2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid has a molecular weight of 311.32 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methylsulfonyloxymethyl)triazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 139489034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).