1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid

C6H14O6S — CID 23369153

IUPAC1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid
SMILESCCC(OCC(O)CO)S(=O)(=O)O
InChIInChI=1S/C6H14O6S/c1-2-6(13(9,10)11)12-4-5(8)3-7/h5-8H,2-4H2,1H3,(H,9,10,11)
InChIKeyOYGMAEBALAOPKF-UHFFFAOYSA-N
MW214.24 g/mol
LogP-1.02
Rot. Bonds6

About 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid

1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid (PubChem CID 23369153) has the molecular formula C6H14O6S and a molecular weight of 214.24 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid
PubChem CID23369153
Molecular FormulaC6H14O6S
Molecular Weight214.24 g/mol
Exact Mass214.05
IUPAC Name1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid
SMILESCCC(OCC(O)CO)S(=O)(=O)O
InChIInChI=1S/C6H14O6S/c1-2-6(13(9,10)11)12-4-5(8)3-7/h5-8H,2-4H2,1H3,(H,9,10,11)
InChIKeyOYGMAEBALAOPKF-UHFFFAOYSA-N
XLogP-1.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid?
The IUPAC name of 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid (CID 23369153) is 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid?
The canonical SMILES for 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid is CCC(OCC(O)CO)S(=O)(=O)O.
What is the InChIKey of 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid?
The InChIKey is OYGMAEBALAOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S/c1-2-6(13(9,10)11)12-4-5(8)3-7/h5-8H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid?
1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid has a molecular weight of 214.24 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropoxy)propane-1-sulfonic acid is sourced from PubChem (CID 23369153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).