3-acetyloxy-2-hydroxypropane-1-sulfonic acid

C5H10O6S — CID 20821763

IUPAC3-acetyloxy-2-hydroxypropane-1-sulfonic acid
SMILESCC(=O)OCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H10O6S/c1-4(6)11-2-5(7)3-12(8,9)10/h5,7H,2-3H2,1H3,(H,8,9,10)
InChIKeyOCILGJOCCSULEB-UHFFFAOYSA-N
MW198.20 g/mol
LogP-1.20
Rot. Bonds4

About 3-acetyloxy-2-hydroxypropane-1-sulfonic acid

3-acetyloxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 20821763) has the molecular formula C5H10O6S and a molecular weight of 198.20 g/mol. Its IUPAC name is 3-acetyloxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-acetyloxy-2-hydroxypropane-1-sulfonic acid
PubChem CID20821763
Molecular FormulaC5H10O6S
Molecular Weight198.20 g/mol
Exact Mass198.02
IUPAC Name3-acetyloxy-2-hydroxypropane-1-sulfonic acid
SMILESCC(=O)OCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H10O6S/c1-4(6)11-2-5(7)3-12(8,9)10/h5,7H,2-3H2,1H3,(H,8,9,10)
InChIKeyOCILGJOCCSULEB-UHFFFAOYSA-N
XLogP-1.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
CID 174926640
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
copper;2,3-dihydroxypropyl acetate
CID 175414462
2-hydroxytridecyl acetate
CID 170716401
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-hydroxypropyl acetate;mercury
CID 174858394
2,6-dihydroxyoctyl acetate
CID 58013533
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
(3-butan-2-yloxy-2-hydroxypropyl) acetate
CID 134215732

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-acetyloxy-2-hydroxypropane-1-sulfonic acid (CID 20821763) is 3-acetyloxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-acetyloxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-acetyloxy-2-hydroxypropane-1-sulfonic acid is CC(=O)OCC(O)CS(=O)(=O)O.
What is the InChIKey of 3-acetyloxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is OCILGJOCCSULEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O6S/c1-4(6)11-2-5(7)3-12(8,9)10/h5,7H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 3-acetyloxy-2-hydroxypropane-1-sulfonic acid?
3-acetyloxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 198.20 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 20821763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).