[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate

C13H22O9S3 — CID 173099080

IUPAC[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate
SMILESCS(=O)(=O)OC12CC3CC(OS(C)(=O)=O)(C1)CC(OS(C)(=O)=O)(C3)C2
InChIInChI=1S/C13H22O9S3/c1-23(14,15)20-11-4-10-5-12(7-11,21-24(2,16)17)9-13(6-10,8-11)22-25(3,18)19/h10H,4-9H2,1-3H3
InChIKeyKCQHHCPSOIGNMN-UHFFFAOYSA-N
MW418.51 g/mol
LogP0.13
Rot. Bonds6

About [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate

[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate (PubChem CID 173099080) has the molecular formula C13H22O9S3 and a molecular weight of 418.51 g/mol. Its IUPAC name is [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate.

Molecular Properties

Compound Name[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate
PubChem CID173099080
Molecular FormulaC13H22O9S3
Molecular Weight418.51 g/mol
Exact Mass418.04
IUPAC Name[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate
SMILESCS(=O)(=O)OC12CC3CC(OS(C)(=O)=O)(C1)CC(OS(C)(=O)=O)(C3)C2
InChIInChI=1S/C13H22O9S3/c1-23(14,15)20-11-4-10-5-12(7-11,21-24(2,16)17)9-13(6-10,8-11)22-25(3,18)19/h10H,4-9H2,1-3H3
InChIKeyKCQHHCPSOIGNMN-UHFFFAOYSA-N
XLogP0.13
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate?
The IUPAC name of [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate (CID 173099080) is [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate.
What is the SMILES notation for [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate?
The canonical SMILES for [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate is CS(=O)(=O)OC12CC3CC(OS(C)(=O)=O)(C1)CC(OS(C)(=O)=O)(C3)C2.
What is the InChIKey of [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate?
The InChIKey is KCQHHCPSOIGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O9S3/c1-23(14,15)20-11-4-10-5-12(7-11,21-24(2,16)17)9-13(6-10,8-11)22-25(3,18)19/h10H,4-9H2,1-3H3.
What are the key properties of [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate?
[3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate has a molecular weight of 418.51 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methylsulfonyloxy)-1-adamantyl] methanesulfonate is sourced from PubChem (CID 173099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).