indigane;4-iodobenzenesulfonic acid

C6H8IInO3S — CID 173230358

IUPACindigane;4-iodobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(I)cc1.[InH3]
InChIInChI=1S/C6H5IO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;
InChIKeyXTUCYBKKDHBEPK-UHFFFAOYSA-N
MW401.92 g/mol
LogP0.35
Rot. Bonds1

About indigane;4-iodobenzenesulfonic acid

indigane;4-iodobenzenesulfonic acid (PubChem CID 173230358) has the molecular formula C6H8IInO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is indigane;4-iodobenzenesulfonic acid.

Molecular Properties

Compound Nameindigane;4-iodobenzenesulfonic acid
PubChem CID173230358
Molecular FormulaC6H8IInO3S
Molecular Weight401.92 g/mol
Exact Mass401.83
IUPAC Nameindigane;4-iodobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(I)cc1.[InH3]
InChIInChI=1S/C6H5IO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;
InChIKeyXTUCYBKKDHBEPK-UHFFFAOYSA-N
XLogP0.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-bromobenzenesulfonic acid;indigane
CID 173230394
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-methylbenzenesulfonic acid
CID 157221593
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
(4-iodophenyl)sulfonylmethanol
CID 58552975
benzenesulfonic acid
CID 87196622
1-iodo-4-(4-iodophenyl)sulfonylsulfanylbenzene
CID 86209128
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835

Frequently Asked Questions

What is the IUPAC name of indigane;4-iodobenzenesulfonic acid?
The IUPAC name of indigane;4-iodobenzenesulfonic acid (CID 173230358) is indigane;4-iodobenzenesulfonic acid.
What is the SMILES notation for indigane;4-iodobenzenesulfonic acid?
The canonical SMILES for indigane;4-iodobenzenesulfonic acid is O=S(=O)(O)c1ccc(I)cc1.[InH3].
What is the InChIKey of indigane;4-iodobenzenesulfonic acid?
The InChIKey is XTUCYBKKDHBEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO3S.In.3H/c7-5-1-3-6(4-2-5)11(8,9)10;;;;/h1-4H,(H,8,9,10);;;;.
What are the key properties of indigane;4-iodobenzenesulfonic acid?
indigane;4-iodobenzenesulfonic acid has a molecular weight of 401.92 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for indigane;4-iodobenzenesulfonic acid is sourced from PubChem (CID 173230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).