4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid

C13H12O7S — CID 159433039

IUPAC4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1
InChIInChI=1S/C7H6O3.C6H6O4S/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h1-4,8H,(H,9,10);1-4,7H,(H,8,9,10)
InChIKeyLRFMMOHQMADIOV-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.73
Rot. Bonds2

About 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid

4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid (PubChem CID 159433039) has the molecular formula C13H12O7S and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid.

Molecular Properties

Compound Name4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
PubChem CID159433039
Molecular FormulaC13H12O7S
Molecular Weight312.30 g/mol
Exact Mass312.03
IUPAC Name4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1
InChIInChI=1S/C7H6O3.C6H6O4S/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h1-4,8H,(H,9,10);1-4,7H,(H,8,9,10)
InChIKeyLRFMMOHQMADIOV-UHFFFAOYSA-N
XLogP1.73
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-hydroxy(11C)benzoic acid
CID 11275035
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
4-(4-aminophenyl)sulfonylaniline;4-hydroxybenzoic acid
CID 175386135
sodium;4-hydroxybenzoic acid;hydroxide
CID 161288203
formaldehyde;4-hydroxybenzoic acid
CID 68624082
ethene;bis(4-hydroxybenzoic acid)
CID 158613514
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
formaldehyde;4-hydroxybenzenesulfonic acid;4-(4-hydroxyphenyl)sulfonylphenol
CID 170852655

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid?
The IUPAC name of 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid (CID 159433039) is 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid.
What is the SMILES notation for 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid?
The canonical SMILES for 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid is O=C(O)c1ccc(O)cc1.O=S(=O)(O)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid?
The InChIKey is LRFMMOHQMADIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C6H6O4S/c8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(4-2-5)11(8,9)10/h1-4,8H,(H,9,10);1-4,7H,(H,8,9,10).
What are the key properties of 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid?
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid has a molecular weight of 312.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid is sourced from PubChem (CID 159433039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).