2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid

C9H12O5S — CID 115038803

IUPAC2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)Cc1ccccc1O
InChIInChI=1S/C9H12O5S/c10-8(6-15(12,13)14)5-7-3-1-2-4-9(7)11/h1-4,8,10-11H,5-6H2,(H,12,13,14)
InChIKeyPJDAUHKUGZRVLA-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.18
Rot. Bonds4

About 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid

2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid (PubChem CID 115038803) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
PubChem CID115038803
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)Cc1ccccc1O
InChIInChI=1S/C9H12O5S/c10-8(6-15(12,13)14)5-7-3-1-2-4-9(7)11/h1-4,8,10-11H,5-6H2,(H,12,13,14)
InChIKeyPJDAUHKUGZRVLA-UHFFFAOYSA-N
XLogP0.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.18
H-Bond Donors ≤ 53
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-phenylpropane-1-sulfonic acid
CID 115029572
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
2-(2-methylsulfonylpropyl)phenol
CID 115028803
2-[(2-hydroxyphenyl)methylsulfonylmethyl]phenol
CID 54347733
2-(2-hydroxy-3-methylbutyl)phenol
CID 130034512
(2R)-2-amino-3-(2-chlorophenyl)propane-1-sulfonic acid
CID 58661581
3-amino-2-hydroxy-4-(2-hydroxyphenyl)butanoic acid
CID 12945708
2-(2-methylpropyl)phenol;propane
CID 158609255
2-(2-hydroxypentyl)benzenesulfonamide
CID 63201594
2-(2-methyltetradecyl)phenol
CID 154276736
CID 173160114
CID 173160114
2-(2-fluoro-3-hydroxypropyl)phenol
CID 105434416

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid (CID 115038803) is 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid is O=S(=O)(O)CC(O)Cc1ccccc1O.
What is the InChIKey of 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid?
The InChIKey is PJDAUHKUGZRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c10-8(6-15(12,13)14)5-7-3-1-2-4-9(7)11/h1-4,8,10-11H,5-6H2,(H,12,13,14).
What are the key properties of 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid?
2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-hydroxyphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 115038803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).