sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid

C6H4I2NaO4S+ — CID 54605355

IUPACsodium 4-hydroxy-3,5-diiodobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(I)c(O)c(I)c1.[Na+]
InChIInChI=1S/C6H4I2O4S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2,9H,(H,10,11,12);/q;+1
InChIKeyOOYFHBACQBVLGC-UHFFFAOYSA-N
MW448.96 g/mol
LogP-1.15
Rot. Bonds1

About sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid

sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid (PubChem CID 54605355) has the molecular formula C6H4I2NaO4S+ and a molecular weight of 448.96 g/mol. Its IUPAC name is sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-hydroxy-3,5-diiodobenzenesulfonic acid
PubChem CID54605355
Molecular FormulaC6H4I2NaO4S+
Molecular Weight448.96 g/mol
Exact Mass448.78
IUPAC Namesodium 4-hydroxy-3,5-diiodobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(I)c(O)c(I)c1.[Na+]
InChIInChI=1S/C6H4I2O4S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2,9H,(H,10,11,12);/q;+1
InChIKeyOOYFHBACQBVLGC-UHFFFAOYSA-N
XLogP-1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3,5-diiodobenzenesulfonic acid;zinc
CID 170842937
4-amino-3,5-diiodobenzenesulfonic acid
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3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
2-iodo-6-methyl-4-methylsulfonylphenol
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tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
CID 50908746
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzenesulfonic acid
CID 87316224
4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
CID 89217017

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid?
The IUPAC name of sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid (CID 54605355) is sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid.
What is the SMILES notation for sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid?
The canonical SMILES for sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid is O=S(=O)(O)c1cc(I)c(O)c(I)c1.[Na+].
What is the InChIKey of sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid?
The InChIKey is OOYFHBACQBVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I2O4S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2,9H,(H,10,11,12);/q;+1.
What are the key properties of sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid?
sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid has a molecular weight of 448.96 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid is sourced from PubChem (CID 54605355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).