sulfo 3-hydroxypropane-1-sulfonate

C3H8O7S2 — CID 54434752

IUPACsulfo 3-hydroxypropane-1-sulfonate
SMILESO=S(=O)(O)OS(=O)(=O)CCCO
InChIInChI=1S/C3H8O7S2/c4-2-1-3-11(5,6)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyWJYLAJFPMDFHLT-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.48
Rot. Bonds5

About sulfo 3-hydroxypropane-1-sulfonate

sulfo 3-hydroxypropane-1-sulfonate (PubChem CID 54434752) has the molecular formula C3H8O7S2 and a molecular weight of 220.22 g/mol. Its IUPAC name is sulfo 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesulfo 3-hydroxypropane-1-sulfonate
PubChem CID54434752
Molecular FormulaC3H8O7S2
Molecular Weight220.22 g/mol
Exact Mass219.97
IUPAC Namesulfo 3-hydroxypropane-1-sulfonate
SMILESO=S(=O)(O)OS(=O)(=O)CCCO
InChIInChI=1S/C3H8O7S2/c4-2-1-3-11(5,6)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyWJYLAJFPMDFHLT-UHFFFAOYSA-N
XLogP-1.48
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl sulfo sulfate
CID 87176338
CID 175797293
CID 175797293
prop-1-en-2-yl 3-hydroxypropane-1-sulfonate
CID 175525822
2-(2-sulfoethylsulfonyloxysulfonyl)ethanesulfonic acid
CID 87128284
CID 173332753
CID 173332753
silane;sulfo hydrogen sulfate
CID 173332743
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
4-[hydroxy-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]butan-1-ol
CID 90973352
3-(5-aminopentylsulfonyl)propan-1-ol
CID 170915360

Frequently Asked Questions

What is the IUPAC name of sulfo 3-hydroxypropane-1-sulfonate?
The IUPAC name of sulfo 3-hydroxypropane-1-sulfonate (CID 54434752) is sulfo 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for sulfo 3-hydroxypropane-1-sulfonate?
The canonical SMILES for sulfo 3-hydroxypropane-1-sulfonate is O=S(=O)(O)OS(=O)(=O)CCCO.
What is the InChIKey of sulfo 3-hydroxypropane-1-sulfonate?
The InChIKey is WJYLAJFPMDFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O7S2/c4-2-1-3-11(5,6)10-12(7,8)9/h4H,1-3H2,(H,7,8,9).
What are the key properties of sulfo 3-hydroxypropane-1-sulfonate?
sulfo 3-hydroxypropane-1-sulfonate has a molecular weight of 220.22 g/mol, XLogP of -1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 54434752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).