2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate

C12H26O9S3 — CID 21102706

IUPAC2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC
InChIInChI=1S/C12H26O9S3/c1-4-7-22(13,14)19-10-12(21-24(17,18)9-6-3)11-20-23(15,16)8-5-2/h12H,4-11H2,1-3H3
InChIKeyZYIPJLXBONFMLF-UHFFFAOYSA-N
MW410.53 g/mol
LogP0.62
Rot. Bonds14

About 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate

2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate (PubChem CID 21102706) has the molecular formula C12H26O9S3 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
PubChem CID21102706
Molecular FormulaC12H26O9S3
Molecular Weight410.53 g/mol
Exact Mass410.07
IUPAC Name2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC
InChIInChI=1S/C12H26O9S3/c1-4-7-22(13,14)19-10-12(21-24(17,18)9-6-3)11-20-23(15,16)8-5-2/h12H,4-11H2,1-3H3
InChIKeyZYIPJLXBONFMLF-UHFFFAOYSA-N
XLogP0.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,3-bis(propylsulfonyloxy)propyl 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

7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
CID 21102747
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
1-aminohexan-2-yl propane-1-sulfonate
CID 162430809
(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate
CID 54119319
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
propylsulfonyl propane-1-sulfonate
CID 11031687
2-methylpropyl octane-1-sulfonate
CID 174665705
octyl propane-1-sulfonate
CID 19702367
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
CID 175973653
CID 175973653
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate?
The IUPAC name of 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate (CID 21102706) is 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate.
What is the SMILES notation for 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate?
The canonical SMILES for 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate is CCCS(=O)(=O)OCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC.
What is the InChIKey of 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate?
The InChIKey is ZYIPJLXBONFMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O9S3/c1-4-7-22(13,14)19-10-12(21-24(17,18)9-6-3)11-20-23(15,16)8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate?
2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate has a molecular weight of 410.53 g/mol, XLogP of 0.62, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate is sourced from PubChem (CID 21102706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).