[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate

C11H14N2O6S2 — CID 170651557

IUPAC[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OS(C)(=O)=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C11H14N2O6S2/c1-20(14,15)18-7-11(19-21(2,16)17)8-3-4-9-6-12-13-10(9)5-8/h3-6,11H,7H2,1-2H3,(H,12,13)/t11-/m1/s1
InChIKeyPKFMJVQLPDDWSP-LLVKDONJSA-N
MW334.38 g/mol
LogP0.56
Rot. Bonds6

About [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate

[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 170651557) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID170651557
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC Name[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OS(C)(=O)=O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C11H14N2O6S2/c1-20(14,15)18-7-11(19-21(2,16)17)8-3-4-9-6-12-13-10(9)5-8/h3-6,11H,7H2,1-2H3,(H,12,13)/t11-/m1/s1
InChIKeyPKFMJVQLPDDWSP-LLVKDONJSA-N
XLogP0.56
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.56
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 [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate (CID 170651557) is [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate is CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)c1ccc2cn[nH]c2c1.
What is the InChIKey of [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is PKFMJVQLPDDWSP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-20(14,15)18-7-11(19-21(2,16)17)8-3-4-9-6-12-13-10(9)5-8/h3-6,11H,7H2,1-2H3,(H,12,13)/t11-/m1/s1.
What are the key properties of [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate?
[(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 334.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-indazol-6-yl)-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 170651557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).