2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate

C7H16O4S — CID 18464924

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
SMILESCC(C)(C)OCCOS(C)(=O)=O
InChIInChI=1S/C7H16O4S/c1-7(2,3)10-5-6-11-12(4,8)9/h5-6H2,1-4H3
InChIKeyBFRZAOBUTPYLEH-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.78
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate

2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate (PubChem CID 18464924) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
PubChem CID18464924
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
SMILESCC(C)(C)OCCOS(C)(=O)=O
InChIInChI=1S/C7H16O4S/c1-7(2,3)10-5-6-11-12(4,8)9/h5-6H2,1-4H3
InChIKeyBFRZAOBUTPYLEH-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]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-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate (CID 18464924) is 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate is CC(C)(C)OCCOS(C)(=O)=O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate?
The InChIKey is BFRZAOBUTPYLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-7(2,3)10-5-6-11-12(4,8)9/h5-6H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate?
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate is sourced from PubChem (CID 18464924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).