2-hydroxy-3-phenoxypropane-1-sulfonic acid

C9H12O5S — CID 10149155

IUPAC2-hydroxy-3-phenoxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)COc1ccccc1
InChIInChI=1S/C9H12O5S/c10-8(7-15(11,12)13)6-14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,11,12,13)
InChIKeyGTONCGQKMHMENG-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.31
Rot. Bonds5

About 2-hydroxy-3-phenoxypropane-1-sulfonic acid

2-hydroxy-3-phenoxypropane-1-sulfonic acid (PubChem CID 10149155) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-hydroxy-3-phenoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-phenoxypropane-1-sulfonic acid
PubChem CID10149155
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2-hydroxy-3-phenoxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)COc1ccccc1
InChIInChI=1S/C9H12O5S/c10-8(7-15(11,12)13)6-14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,11,12,13)
InChIKeyGTONCGQKMHMENG-UHFFFAOYSA-N
XLogP0.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
(2R)-1-phenoxy-3-pyridin-2-ylsulfonylpropan-2-ol
CID 685739
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
sodium (2-hydroxy-3-phenoxypropyl) sulfate
CID 101085810
actinium;3-phenoxypropane-1,2-diol
CID 22981458
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
CID 47560288
5-[(2-hydroxy-3-phenoxypropyl)sulfonylmethyl]naphthalen-1-ol
CID 15886157

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenoxypropane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-phenoxypropane-1-sulfonic acid (CID 10149155) is 2-hydroxy-3-phenoxypropane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-phenoxypropane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-phenoxypropane-1-sulfonic acid is O=S(=O)(O)CC(O)COc1ccccc1.
What is the InChIKey of 2-hydroxy-3-phenoxypropane-1-sulfonic acid?
The InChIKey is GTONCGQKMHMENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c10-8(7-15(11,12)13)6-14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,11,12,13).
What are the key properties of 2-hydroxy-3-phenoxypropane-1-sulfonic acid?
2-hydroxy-3-phenoxypropane-1-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenoxypropane-1-sulfonic acid is sourced from PubChem (CID 10149155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).