2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate

C12H18O8S2 — CID 11121773

IUPAC2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(OCCOS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O8S2/c1-21(13,14)19-9-7-17-11-3-5-12(6-4-11)18-8-10-20-22(2,15)16/h3-6H,7-10H2,1-2H3
InChIKeyJAVLPSXMCPOARF-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.40
Rot. Bonds10

About 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate

2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate (PubChem CID 11121773) has the molecular formula C12H18O8S2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
PubChem CID11121773
Molecular FormulaC12H18O8S2
Molecular Weight354.40 g/mol
Exact Mass354.04
IUPAC Name2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(OCCOS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O8S2/c1-21(13,14)19-9-7-17-11-3-5-12(6-4-11)18-8-10-20-22(2,15)16/h3-6H,7-10H2,1-2H3
InChIKeyJAVLPSXMCPOARF-UHFFFAOYSA-N
XLogP0.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl 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 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate (CID 11121773) is 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(OCCOS(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate?
The InChIKey is JAVLPSXMCPOARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8S2/c1-21(13,14)19-9-7-17-11-3-5-12(6-4-11)18-8-10-20-22(2,15)16/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate?
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate has a molecular weight of 354.40 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 11121773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).