CID 158859249

C7H7INaO3S — CID 158859249

IUPAC—
SMILESCS(=O)(=O)Oc1cccc(I)c1.[Na]
InChIInChI=1S/C7H7IO3S.Na/c1-12(9,10)11-7-4-2-3-6(8)5-7;/h2-5H,1H3;
InChIKeyBUGAJUPVHNTCTM-UHFFFAOYSA-N
MW321.09 g/mol
LogP1.25
Rot. Bonds2

About CID 158859249

CID 158859249 (PubChem CID 158859249) has the molecular formula C7H7INaO3S and a molecular weight of 321.09 g/mol.

Molecular Properties

Compound NameCID 158859249
PubChem CID158859249
Molecular FormulaC7H7INaO3S
Molecular Weight321.09 g/mol
Exact Mass320.91
IUPAC Name—
SMILESCS(=O)(=O)Oc1cccc(I)c1.[Na]
InChIInChI=1S/C7H7IO3S.Na/c1-12(9,10)11-7-4-2-3-6(8)5-7;/h2-5H,1H3;
InChIKeyBUGAJUPVHNTCTM-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158859249?
The IUPAC name of CID 158859249 (CID 158859249) is not available.
What is the SMILES notation for CID 158859249?
The canonical SMILES for CID 158859249 is CS(=O)(=O)Oc1cccc(I)c1.[Na].
What is the InChIKey of CID 158859249?
The InChIKey is BUGAJUPVHNTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO3S.Na/c1-12(9,10)11-7-4-2-3-6(8)5-7;/h2-5H,1H3;.
What are the key properties of CID 158859249?
CID 158859249 has a molecular weight of 321.09 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158859249 is sourced from PubChem (CID 158859249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).