3-iodosulfanyloxybenzoic acid

C7H5IO3S — CID 143814141

IUPAC3-iodosulfanyloxybenzoic acid
SMILESO=C(O)c1cccc(OSI)c1
InChIInChI=1S/C7H5IO3S/c8-12-11-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyRDYRVEVKYHNRBM-UHFFFAOYSA-N
MW296.09 g/mol
LogP2.76
Rot. Bonds3

About 3-iodosulfanyloxybenzoic acid

3-iodosulfanyloxybenzoic acid (PubChem CID 143814141) has the molecular formula C7H5IO3S and a molecular weight of 296.09 g/mol. Its IUPAC name is 3-iodosulfanyloxybenzoic acid.

Molecular Properties

Compound Name3-iodosulfanyloxybenzoic acid
PubChem CID143814141
Molecular FormulaC7H5IO3S
Molecular Weight296.09 g/mol
Exact Mass295.90
IUPAC Name3-iodosulfanyloxybenzoic acid
SMILESO=C(O)c1cccc(OSI)c1
InChIInChI=1S/C7H5IO3S/c8-12-11-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyRDYRVEVKYHNRBM-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
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CID 87088729
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-(3-oxobutanoyloxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-iodosulfanyloxybenzoic acid?
The IUPAC name of 3-iodosulfanyloxybenzoic acid (CID 143814141) is 3-iodosulfanyloxybenzoic acid.
What is the SMILES notation for 3-iodosulfanyloxybenzoic acid?
The canonical SMILES for 3-iodosulfanyloxybenzoic acid is O=C(O)c1cccc(OSI)c1.
What is the InChIKey of 3-iodosulfanyloxybenzoic acid?
The InChIKey is RDYRVEVKYHNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO3S/c8-12-11-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-iodosulfanyloxybenzoic acid?
3-iodosulfanyloxybenzoic acid has a molecular weight of 296.09 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodosulfanyloxybenzoic acid is sourced from PubChem (CID 143814141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).