2-(2,3-dihydroxypropoxy)ethanesulfonic acid

C5H12O6S — CID 22115008

IUPAC2-(2,3-dihydroxypropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOCC(O)CO
InChIInChI=1S/C5H12O6S/c6-3-5(7)4-11-1-2-12(8,9)10/h5-7H,1-4H2,(H,8,9,10)
InChIKeyLEINJTUEWXFMIF-UHFFFAOYSA-N
MW200.21 g/mol
LogP-1.76
Rot. Bonds6

About 2-(2,3-dihydroxypropoxy)ethanesulfonic acid

2-(2,3-dihydroxypropoxy)ethanesulfonic acid (PubChem CID 22115008) has the molecular formula C5H12O6S and a molecular weight of 200.21 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)ethanesulfonic acid
PubChem CID22115008
Molecular FormulaC5H12O6S
Molecular Weight200.21 g/mol
Exact Mass200.04
IUPAC Name2-(2,3-dihydroxypropoxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOCC(O)CO
InChIInChI=1S/C5H12O6S/c6-3-5(7)4-11-1-2-12(8,9)10/h5-7H,1-4H2,(H,8,9,10)
InChIKeyLEINJTUEWXFMIF-UHFFFAOYSA-N
XLogP-1.76
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)ethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydroxypropoxy)ethanesulfonic acid (CID 22115008) is 2-(2,3-dihydroxypropoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)ethanesulfonic acid is O=S(=O)(O)CCOCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)ethanesulfonic acid?
The InChIKey is LEINJTUEWXFMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S/c6-3-5(7)4-11-1-2-12(8,9)10/h5-7H,1-4H2,(H,8,9,10).
What are the key properties of 2-(2,3-dihydroxypropoxy)ethanesulfonic acid?
2-(2,3-dihydroxypropoxy)ethanesulfonic acid has a molecular weight of 200.21 g/mol, XLogP of -1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)ethanesulfonic acid is sourced from PubChem (CID 22115008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).