[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate

C9H12O9S3 — CID 15333521

IUPAC[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h4-6H,1-3H3
InChIKeyYPPVLYIFEAESGO-UHFFFAOYSA-N
MW360.39 g/mol
LogP-0.30
Rot. Bonds6

About [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate

[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate (PubChem CID 15333521) has the molecular formula C9H12O9S3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
PubChem CID15333521
Molecular FormulaC9H12O9S3
Molecular Weight360.39 g/mol
Exact Mass359.96
IUPAC Name[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h4-6H,1-3H3
InChIKeyYPPVLYIFEAESGO-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 [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The IUPAC name of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate (CID 15333521) is [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate.
What is the SMILES notation for [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The canonical SMILES for [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.
What is the InChIKey of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The InChIKey is YPPVLYIFEAESGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S3/c1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h4-6H,1-3H3.
What are the key properties of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
[2,3-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 [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate is sourced from PubChem (CID 15333521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).