sodium 4-hydroxy-3-iodobenzenesulfonate

C6H4INaO4S — CID 23688282

IUPACsodium 4-hydroxy-3-iodobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(I)c1.[Na+]
InChIInChI=1S/C6H5IO4S.Na/c7-5-3-4(12(9,10)11)1-2-6(5)8;/h1-3,8H,(H,9,10,11);/q;+1/p-1
InChIKeySCLIUSOXAHUMQN-UHFFFAOYSA-M
MW322.06 g/mol
LogP-2.10
Rot. Bonds1

About sodium 4-hydroxy-3-iodobenzenesulfonate

sodium 4-hydroxy-3-iodobenzenesulfonate (PubChem CID 23688282) has the molecular formula C6H4INaO4S and a molecular weight of 322.06 g/mol. Its IUPAC name is sodium 4-hydroxy-3-iodobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-hydroxy-3-iodobenzenesulfonate
PubChem CID23688282
Molecular FormulaC6H4INaO4S
Molecular Weight322.06 g/mol
Exact Mass321.88
IUPAC Namesodium 4-hydroxy-3-iodobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(I)c1.[Na+]
InChIInChI=1S/C6H5IO4S.Na/c7-5-3-4(12(9,10)11)1-2-6(5)8;/h1-3,8H,(H,9,10,11);/q;+1/p-1
InChIKeySCLIUSOXAHUMQN-UHFFFAOYSA-M
XLogP-2.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.06
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-iodobenzenesulfonate?
The IUPAC name of sodium 4-hydroxy-3-iodobenzenesulfonate (CID 23688282) is sodium 4-hydroxy-3-iodobenzenesulfonate.
What is the SMILES notation for sodium 4-hydroxy-3-iodobenzenesulfonate?
The canonical SMILES for sodium 4-hydroxy-3-iodobenzenesulfonate is O=S(=O)([O-])c1ccc(O)c(I)c1.[Na+].
What is the InChIKey of sodium 4-hydroxy-3-iodobenzenesulfonate?
The InChIKey is SCLIUSOXAHUMQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5IO4S.Na/c7-5-3-4(12(9,10)11)1-2-6(5)8;/h1-3,8H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-3-iodobenzenesulfonate?
sodium 4-hydroxy-3-iodobenzenesulfonate has a molecular weight of 322.06 g/mol, XLogP of -2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3-iodobenzenesulfonate is sourced from PubChem (CID 23688282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).