sodium 3-iodobenzenesulfonate

C6H4INaO3S — CID 23662048

IUPACsodium 3-iodobenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(I)c1.[Na+]
InChIInChI=1S/C6H5IO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyDZVVHSKTNVOCNV-UHFFFAOYSA-M
MW306.06 g/mol
LogP-1.80
Rot. Bonds1

About sodium 3-iodobenzenesulfonate

sodium 3-iodobenzenesulfonate (PubChem CID 23662048) has the molecular formula C6H4INaO3S and a molecular weight of 306.06 g/mol. Its IUPAC name is sodium 3-iodobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-iodobenzenesulfonate
PubChem CID23662048
Molecular FormulaC6H4INaO3S
Molecular Weight306.06 g/mol
Exact Mass305.88
IUPAC Namesodium 3-iodobenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(I)c1.[Na+]
InChIInChI=1S/C6H5IO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyDZVVHSKTNVOCNV-UHFFFAOYSA-M
XLogP-1.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-iodobenzenesulfonate?
The IUPAC name of sodium 3-iodobenzenesulfonate (CID 23662048) is sodium 3-iodobenzenesulfonate.
What is the SMILES notation for sodium 3-iodobenzenesulfonate?
The canonical SMILES for sodium 3-iodobenzenesulfonate is O=S(=O)([O-])c1cccc(I)c1.[Na+].
What is the InChIKey of sodium 3-iodobenzenesulfonate?
The InChIKey is DZVVHSKTNVOCNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5IO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 3-iodobenzenesulfonate?
sodium 3-iodobenzenesulfonate has a molecular weight of 306.06 g/mol, XLogP of -1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-iodobenzenesulfonate is sourced from PubChem (CID 23662048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).