[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate

C9H12O9S3 — CID 10109152

IUPAC[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O9S3/c1-19(10,11)16-7-4-5-8(17-20(2,12)13)9(6-7)18-21(3,14)15/h4-6H,1-3H3
InChIKeyXKLHYWFVMNOSKU-UHFFFAOYSA-N
MW360.39 g/mol
LogP-0.30
Rot. Bonds6

About [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate

[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate (PubChem CID 10109152) has the molecular formula C9H12O9S3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate
PubChem CID10109152
Molecular FormulaC9H12O9S3
Molecular Weight360.39 g/mol
Exact Mass359.96
IUPAC Name[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O9S3/c1-19(10,11)16-7-4-5-8(17-20(2,12)13)9(6-7)18-21(3,14)15/h4-6H,1-3H3
InChIKeyXKLHYWFVMNOSKU-UHFFFAOYSA-N
XLogP-0.30
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The IUPAC name of [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate (CID 10109152) is [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate.
What is the SMILES notation for [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The canonical SMILES for [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1.
What is the InChIKey of [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The InChIKey is XKLHYWFVMNOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S3/c1-19(10,11)16-7-4-5-8(17-20(2,12)13)9(6-7)18-21(3,14)15/h4-6H,1-3H3.
What are the key properties of [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate?
[3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate has a molecular weight of 360.39 g/mol, XLogP of -0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(methylsulfonyloxy)phenyl] methanesulfonate is sourced from PubChem (CID 10109152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).