[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate

C15H22O8S2 — CID 59283270

IUPAC[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(COS(C)(=O)=O)C1COC(c2ccccc2)OC1
InChIInChI=1S/C15H22O8S2/c1-24(16,17)22-10-14(11-23-25(2,18)19)13-8-20-15(21-9-13)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyIXCLJTMXYPCFAU-UHFFFAOYSA-N
MW394.47 g/mol
LogP0.92
Rot. Bonds8

About [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate

[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate (PubChem CID 59283270) has the molecular formula C15H22O8S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
PubChem CID59283270
Molecular FormulaC15H22O8S2
Molecular Weight394.47 g/mol
Exact Mass394.08
IUPAC Name[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCC(COS(C)(=O)=O)C1COC(c2ccccc2)OC1
InChIInChI=1S/C15H22O8S2/c1-24(16,17)22-10-14(11-23-25(2,18)19)13-8-20-15(21-9-13)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyIXCLJTMXYPCFAU-UHFFFAOYSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] 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-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate?
The IUPAC name of [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate (CID 59283270) is [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate.
What is the SMILES notation for [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate?
The canonical SMILES for [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate is CS(=O)(=O)OCC(COS(C)(=O)=O)C1COC(c2ccccc2)OC1.
What is the InChIKey of [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate?
The InChIKey is IXCLJTMXYPCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S2/c1-24(16,17)22-10-14(11-23-25(2,18)19)13-8-20-15(21-9-13)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3.
What are the key properties of [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate?
[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate has a molecular weight of 394.47 g/mol, XLogP of 0.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate is sourced from PubChem (CID 59283270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).