1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane

C6H14O9S2 — CID 91484008

IUPAC1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane
SMILESO=S(=O)(OCCCO)S(=O)(=O)OCC(O)CO
InChIInChI=1S/C6H14O9S2/c7-2-1-3-14-16(10,11)17(12,13)15-5-6(9)4-8/h6-9H,1-5H2
InChIKeyBCMJKOHXBXHMFQ-UHFFFAOYSA-N
MW294.30 g/mol
LogP-2.67
Rot. Bonds9

About 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane

1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane (PubChem CID 91484008) has the molecular formula C6H14O9S2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane.

Molecular Properties

Compound Name1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane
PubChem CID91484008
Molecular FormulaC6H14O9S2
Molecular Weight294.30 g/mol
Exact Mass294.01
IUPAC Name1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane
SMILESO=S(=O)(OCCCO)S(=O)(=O)OCC(O)CO
InChIInChI=1S/C6H14O9S2/c7-2-1-3-14-16(10,11)17(12,13)15-5-6(9)4-8/h6-9H,1-5H2
InChIKeyBCMJKOHXBXHMFQ-UHFFFAOYSA-N
XLogP-2.67
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane 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

2,3-dihydroxypropyl octyl sulfate
CID 87621441
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
3-hydroxypropyl methyl sulfate
CID 54367099
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
3-hydroxypropyl sulfo sulfate
CID 87176338
3-[4-(2,3-dihydroxypropylperoxy)butylperoxy]propane-1,2-diol
CID 174669486
2-(2-hydroxyethoxy)ethanol;propane-1,3-diol;propane-1,2,3-triol
CID 161125126
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
CID 19028519
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
3-methoxypropane-1,2-diol;dihydrochloride
CID 87908148
12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
CID 86594790
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane?
The IUPAC name of 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane (CID 91484008) is 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane.
What is the SMILES notation for 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane?
The canonical SMILES for 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane is O=S(=O)(OCCCO)S(=O)(=O)OCC(O)CO.
What is the InChIKey of 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane?
The InChIKey is BCMJKOHXBXHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O9S2/c7-2-1-3-14-16(10,11)17(12,13)15-5-6(9)4-8/h6-9H,1-5H2.
What are the key properties of 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane?
1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane has a molecular weight of 294.30 g/mol, XLogP of -2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-(3-hydroxypropoxysulfonylsulfonyloxy)propane is sourced from PubChem (CID 91484008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).