5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid

C12H10O8S2 — CID 58782437

IUPAC5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H10O8S2/c13-8-1-6-11(12(7-8)22(17,18)19)20-9-2-4-10(5-3-9)21(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeyLMOPHXLDWGRRPU-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.68
Rot. Bonds4

About 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid

5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid (PubChem CID 58782437) has the molecular formula C12H10O8S2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
PubChem CID58782437
Molecular FormulaC12H10O8S2
Molecular Weight346.34 g/mol
Exact Mass345.98
IUPAC Name5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H10O8S2/c13-8-1-6-11(12(7-8)22(17,18)19)20-9-2-4-10(5-3-9)21(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeyLMOPHXLDWGRRPU-UHFFFAOYSA-N
XLogP1.68
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylbenzenesulfonic acid
CID 58185878
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410
2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
CID 131880553
CID 131880553
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid (CID 58782437) is 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(Oc2ccc(O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid?
The InChIKey is LMOPHXLDWGRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8S2/c13-8-1-6-11(12(7-8)22(17,18)19)20-9-2-4-10(5-3-9)21(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19).
What are the key properties of 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid?
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid has a molecular weight of 346.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 58782437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).