2-(4-hydroxyphenyl)-2-sulfoacetic acid

C8H8O6S — CID 3373694

IUPAC2-(4-hydroxyphenyl)-2-sulfoacetic acid
SMILESO=C(O)C(c1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H8O6S/c9-6-3-1-5(2-4-6)7(8(10)11)15(12,13)14/h1-4,7,9H,(H,10,11)(H,12,13,14)
InChIKeyYTXVNJRADGDCMO-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.41
Rot. Bonds3

About 2-(4-hydroxyphenyl)-2-sulfoacetic acid

2-(4-hydroxyphenyl)-2-sulfoacetic acid (PubChem CID 3373694) has the molecular formula C8H8O6S and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-sulfoacetic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-sulfoacetic acid
PubChem CID3373694
Molecular FormulaC8H8O6S
Molecular Weight232.21 g/mol
Exact Mass232.00
IUPAC Name2-(4-hydroxyphenyl)-2-sulfoacetic acid
SMILESO=C(O)C(c1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H8O6S/c9-6-3-1-5(2-4-6)7(8(10)11)15(12,13)14/h1-4,7,9H,(H,10,11)(H,12,13,14)
InChIKeyYTXVNJRADGDCMO-UHFFFAOYSA-N
XLogP0.41
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-sulfoacetic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-2-sulfoacetic acid (CID 3373694) is 2-(4-hydroxyphenyl)-2-sulfoacetic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-sulfoacetic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-sulfoacetic acid is O=C(O)C(c1ccc(O)cc1)S(=O)(=O)O.
What is the InChIKey of 2-(4-hydroxyphenyl)-2-sulfoacetic acid?
The InChIKey is YTXVNJRADGDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S/c9-6-3-1-5(2-4-6)7(8(10)11)15(12,13)14/h1-4,7,9H,(H,10,11)(H,12,13,14).
What are the key properties of 2-(4-hydroxyphenyl)-2-sulfoacetic acid?
2-(4-hydroxyphenyl)-2-sulfoacetic acid has a molecular weight of 232.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-sulfoacetic acid is sourced from PubChem (CID 3373694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).