3,5-bis(2-methoxypropoxy)pentane-1-sulfonate

C13H27O7S- — CID 59892870

IUPAC3,5-bis(2-methoxypropoxy)pentane-1-sulfonate
SMILESCOC(C)COCCC(CCS(=O)(=O)[O-])OCC(C)OC
InChIInChI=1S/C13H28O7S/c1-11(17-3)9-19-7-5-13(6-8-21(14,15)16)20-10-12(2)18-4/h11-13H,5-10H2,1-4H3,(H,14,15,16)/p-1
InChIKeyNJRZKYFLBKHBLE-UHFFFAOYSA-M
MW327.42 g/mol
LogP0.78
Rot. Bonds13

About 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate

3,5-bis(2-methoxypropoxy)pentane-1-sulfonate (PubChem CID 59892870) has the molecular formula C13H27O7S- and a molecular weight of 327.42 g/mol. Its IUPAC name is 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate.

Molecular Properties

Compound Name3,5-bis(2-methoxypropoxy)pentane-1-sulfonate
PubChem CID59892870
Molecular FormulaC13H27O7S-
Molecular Weight327.42 g/mol
Exact Mass327.15
IUPAC Name3,5-bis(2-methoxypropoxy)pentane-1-sulfonate
SMILESCOC(C)COCCC(CCS(=O)(=O)[O-])OCC(C)OC
InChIInChI=1S/C13H28O7S/c1-11(17-3)9-19-7-5-13(6-8-21(14,15)16)20-10-12(2)18-4/h11-13H,5-10H2,1-4H3,(H,14,15,16)/p-1
InChIKeyNJRZKYFLBKHBLE-UHFFFAOYSA-M
XLogP0.78
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,5-bis(2-methoxypropoxy)pentane-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
Methyl 2-methoxyhexanesulfonate
CID 129727675
2-(1-Hexan-3-yloxypropan-2-yloxy)ethanesulfonate
CID 20614590
2-(1-Hexan-2-yloxypropan-2-yloxy)ethanesulfonate
CID 20656404
2-Hexan-2-yloxyethanesulfonate
CID 20656406
2-Hexan-2-yloxyethanesulfonic acid
CID 20656407
Disodium;2-hexan-2-yloxypropane-1-sulfonate
CID 58108514
2-Hexan-2-yloxypropane-1-sulfonic acid
CID 58108515
Tert-butyl 5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane-1-sulfonate
CID 58408946
Tert-butyl 5-(2-methoxyethoxy)pentane-1-sulfonate
CID 58408956
4-(2-Ethoxyethoxy)butane-1-sulfonate
CID 59763055
3-(2-Butan-2-yloxyethoxy)propane-1-sulfonic acid
CID 59789555

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate?
The IUPAC name of 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate (CID 59892870) is 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate.
What is the SMILES notation for 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate?
The canonical SMILES for 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate is COC(C)COCCC(CCS(=O)(=O)[O-])OCC(C)OC.
What is the InChIKey of 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate?
The InChIKey is NJRZKYFLBKHBLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O7S/c1-11(17-3)9-19-7-5-13(6-8-21(14,15)16)20-10-12(2)18-4/h11-13H,5-10H2,1-4H3,(H,14,15,16)/p-1.
What are the key properties of 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate?
3,5-bis(2-methoxypropoxy)pentane-1-sulfonate has a molecular weight of 327.42 g/mol, XLogP of 0.78, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methoxypropoxy)pentane-1-sulfonate is sourced from PubChem (CID 59892870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).