1-hydroxy-2-phenoxyethanesulfonic acid

C8H10O5S — CID 87253852

IUPAC1-hydroxy-2-phenoxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)COc1ccccc1
InChIInChI=1S/C8H10O5S/c9-8(14(10,11)12)6-13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)
InChIKeyVDQDNNXJOXRQGZ-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.27
Rot. Bonds4

About 1-hydroxy-2-phenoxyethanesulfonic acid

1-hydroxy-2-phenoxyethanesulfonic acid (PubChem CID 87253852) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-hydroxy-2-phenoxyethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-phenoxyethanesulfonic acid
PubChem CID87253852
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name1-hydroxy-2-phenoxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)COc1ccccc1
InChIInChI=1S/C8H10O5S/c9-8(14(10,11)12)6-13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)
InChIKeyVDQDNNXJOXRQGZ-UHFFFAOYSA-N
XLogP0.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.27
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

2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
CID 162928579
2-(phenoxymethyl)propane-1,1,3,3-tetrol
CID 173269975
1-(diethylamino)-3-phenoxypropane-2-sulfonic acid
CID 86077340
sodium (2-hydroxy-3-phenoxypropyl) sulfate
CID 101085810
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
ethane;1-phenoxypropan-2-ol
CID 90926921
3-phenoxypropane-1,2-diol
CID 10857
acetic acid;1-phenoxypropan-2-ol
CID 68567525
benzoic acid;1-phenoxypropan-2-ol
CID 70185912

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-phenoxyethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-phenoxyethanesulfonic acid (CID 87253852) is 1-hydroxy-2-phenoxyethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-phenoxyethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-phenoxyethanesulfonic acid is O=S(=O)(O)C(O)COc1ccccc1.
What is the InChIKey of 1-hydroxy-2-phenoxyethanesulfonic acid?
The InChIKey is VDQDNNXJOXRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c9-8(14(10,11)12)6-13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12).
What are the key properties of 1-hydroxy-2-phenoxyethanesulfonic acid?
1-hydroxy-2-phenoxyethanesulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-phenoxyethanesulfonic acid is sourced from PubChem (CID 87253852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).