2-hydroxy-3-phenylpropane-1-sulfonic acid

C9H12O4S — CID 115029572

IUPAC2-hydroxy-3-phenylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)Cc1ccccc1
InChIInChI=1S/C9H12O4S/c10-9(7-14(11,12)13)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)
InChIKeyPDTXYTCXMAFJDU-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.48
Rot. Bonds4

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

2-hydroxy-3-phenylpropane-1-sulfonic acid (PubChem CID 115029572) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-hydroxy-3-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-phenylpropane-1-sulfonic acid
PubChem CID115029572
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-hydroxy-3-phenylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)Cc1ccccc1
InChIInChI=1S/C9H12O4S/c10-9(7-14(11,12)13)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)
InChIKeyPDTXYTCXMAFJDU-UHFFFAOYSA-N
XLogP0.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
CID 115038803
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
1,6-diphenylhexane-2,5-diol
CID 15072586
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
CID 58691935
[2-(1,3-diphenylpropan-2-ylsulfonyl)-3-phenylpropyl]benzene
CID 175219227
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
3-(4-fluorophenyl)-2-hydroxypropane-1-sulfonyl fluoride
CID 115041325
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenylpropane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-phenylpropane-1-sulfonic acid (CID 115029572) is 2-hydroxy-3-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-phenylpropane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-phenylpropane-1-sulfonic acid is O=S(=O)(O)CC(O)Cc1ccccc1.
What is the InChIKey of 2-hydroxy-3-phenylpropane-1-sulfonic acid?
The InChIKey is PDTXYTCXMAFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c10-9(7-14(11,12)13)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13).
What are the key properties of 2-hydroxy-3-phenylpropane-1-sulfonic acid?
2-hydroxy-3-phenylpropane-1-sulfonic acid has a molecular weight of 216.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 115029572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).