2-(4-hydroxyphenyl)propane-1-sulfonic acid

C9H12O4S — CID 115029578

IUPAC2-(4-hydroxyphenyl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C9H12O4S/c1-7(6-14(11,12)13)8-2-4-9(10)5-3-8/h2-5,7,10H,6H2,1H3,(H,11,12,13)
InChIKeySIIWWKODDSNNKK-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.38
Rot. Bonds3

About 2-(4-hydroxyphenyl)propane-1-sulfonic acid

2-(4-hydroxyphenyl)propane-1-sulfonic acid (PubChem CID 115029578) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)propane-1-sulfonic acid
PubChem CID115029578
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-(4-hydroxyphenyl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C9H12O4S/c1-7(6-14(11,12)13)8-2-4-9(10)5-3-8/h2-5,7,10H,6H2,1H3,(H,11,12,13)
InChIKeySIIWWKODDSNNKK-UHFFFAOYSA-N
XLogP1.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.38
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-phenylpropane-1-sulfonic acid
CID 18989058
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
N-[2-(4-hydroxyphenyl)propyl]acetamide
CID 14579439
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
4-(4,6-dimethylheptan-2-yl)phenol
CID 6427088
4-hexan-2-ylphenol
CID 12579179
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
2-(4-hydroxyphenyl)heptan-4-one
CID 141316463
1-[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]ethanone
CID 148826894
4-[1-(diethylamino)propan-2-yl]phenol
CID 115025478
4-(1-ethoxypropan-2-yl)phenol
CID 91168138
4-(4-amino-4-methylpentan-2-yl)phenol
CID 83907598

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)propane-1-sulfonic acid?
The IUPAC name of 2-(4-hydroxyphenyl)propane-1-sulfonic acid (CID 115029578) is 2-(4-hydroxyphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)propane-1-sulfonic acid is CC(CS(=O)(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)propane-1-sulfonic acid?
The InChIKey is SIIWWKODDSNNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7(6-14(11,12)13)8-2-4-9(10)5-3-8/h2-5,7,10H,6H2,1H3,(H,11,12,13).
What are the key properties of 2-(4-hydroxyphenyl)propane-1-sulfonic acid?
2-(4-hydroxyphenyl)propane-1-sulfonic acid has a molecular weight of 216.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 115029578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).