2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid

C12H10O7S2 — CID 57074202

IUPAC2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c(O)c2)cc1
InChIInChI=1S/C12H10O7S2/c13-11-7-9(3-6-12(11)21(17,18)19)8-1-4-10(5-2-8)20(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeySJDBWFMEJQUXSG-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.55
Rot. Bonds3

About 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid

2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 57074202) has the molecular formula C12H10O7S2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
PubChem CID57074202
Molecular FormulaC12H10O7S2
Molecular Weight330.34 g/mol
Exact Mass329.99
IUPAC Name2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c(O)c2)cc1
InChIInChI=1S/C12H10O7S2/c13-11-7-9(3-6-12(11)21(17,18)19)8-1-4-10(5-2-8)20(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeySJDBWFMEJQUXSG-UHFFFAOYSA-N
XLogP1.55
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid (CID 57074202) is 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is SJDBWFMEJQUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S2/c13-11-7-9(3-6-12(11)21(17,18)19)8-1-4-10(5-2-8)20(14,15)16/h1-7,13H,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid?
2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 330.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 57074202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).