3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate

C12H25O7S- — CID 59892868

IUPAC3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate
SMILESCOC(C)COCC(COCC(C)OC)CS(=O)(=O)[O-]
InChIInChI=1S/C12H26O7S/c1-10(16-3)5-18-7-12(9-20(13,14)15)8-19-6-11(2)17-4/h10-12H,5-9H2,1-4H3,(H,13,14,15)/p-1
InChIKeyXGZSAVBHQFGLBI-UHFFFAOYSA-M
MW313.39 g/mol
LogP0.25
Rot. Bonds12

About 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate

3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate (PubChem CID 59892868) has the molecular formula C12H25O7S- and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate
PubChem CID59892868
Molecular FormulaC12H25O7S-
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate
SMILESCOC(C)COCC(COCC(C)OC)CS(=O)(=O)[O-]
InChIInChI=1S/C12H26O7S/c1-10(16-3)5-18-7-12(9-20(13,14)15)8-19-6-11(2)17-4/h10-12H,5-9H2,1-4H3,(H,13,14,15)/p-1
InChIKeyXGZSAVBHQFGLBI-UHFFFAOYSA-M
XLogP0.25
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-Propoxypropoxy)ethanesulfonyl fluoride
CID 154094011
3-[2-(Tert-butoxy)ethoxy]propane-1-sulfonyl fluoride
CID 165478665
2-[2-(Tert-butoxy)ethoxy]ethane-1-sulfonyl fluoride
CID 165955847
Propan-2-yl 2-propan-2-yloxyethanesulfonate
CID 177801654
2-(1-Hexan-3-yloxypropan-2-yloxy)ethanesulfonate
CID 20614590
1,3-Diethoxypropan-2-yl methanesulfonate
CID 22595783
Tert-butyl 2-[2-(2-methoxyethoxy)ethoxy]ethanesulfonate
CID 58408706
Tert-butyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 58408813
3-(2-Butan-2-yloxyethoxy)propane-1-sulfonic acid
CID 59789555
Methyl 3-(2-butan-2-yloxyethoxy)propane-1-sulfonate
CID 59789561
3,5-Bis(2-methoxypropoxy)pentane-1-sulfonate
CID 59892870
2-(1-Ethoxypropan-2-yloxy)ethanesulfonate
CID 60096383

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate?
The IUPAC name of 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate (CID 59892868) is 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate.
What is the SMILES notation for 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate?
The canonical SMILES for 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate is COC(C)COCC(COCC(C)OC)CS(=O)(=O)[O-].
What is the InChIKey of 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate?
The InChIKey is XGZSAVBHQFGLBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O7S/c1-10(16-3)5-18-7-12(9-20(13,14)15)8-19-6-11(2)17-4/h10-12H,5-9H2,1-4H3,(H,13,14,15)/p-1.
What are the key properties of 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate?
3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate has a molecular weight of 313.39 g/mol, XLogP of 0.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropoxy)-2-(2-methoxypropoxymethyl)propane-1-sulfonate is sourced from PubChem (CID 59892868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).