indium(3+);tris(4-iodobenzenesulfonate)

C18H12I3InO9S3 — CID 22604169

IUPACindium(3+);tris(4-iodobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.[In+3]
InChIInChI=1S/3C6H5IO3S.In/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeySIBYDOQNPZJQJA-UHFFFAOYSA-K
MW964.02 g/mol
LogP3.21
Rot. Bonds3

About indium(3+);tris(4-iodobenzenesulfonate)

indium(3+);tris(4-iodobenzenesulfonate) (PubChem CID 22604169) has the molecular formula C18H12I3InO9S3 and a molecular weight of 964.02 g/mol. Its IUPAC name is indium(3+);tris(4-iodobenzenesulfonate).

Molecular Properties

Compound Nameindium(3+);tris(4-iodobenzenesulfonate)
PubChem CID22604169
Molecular FormulaC18H12I3InO9S3
Molecular Weight964.02 g/mol
Exact Mass963.58
IUPAC Nameindium(3+);tris(4-iodobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.[In+3]
InChIInChI=1S/3C6H5IO3S.In/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3
InChIKeySIBYDOQNPZJQJA-UHFFFAOYSA-K
XLogP3.21
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500964.02
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
silver 3-iodobenzenesulfonate
CID 139842142
indigane;4-iodobenzenesulfonic acid
CID 173230358
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
aluminum tris(3-iodobenzenesulfonate)
CID 22604124
strontium bis(3-iodobenzenesulfonate)
CID 139842237
benzenesulfonate;thorium(4+)
CID 158251260
lithium 4-sulfanylbenzenesulfonate
CID 175339798

Frequently Asked Questions

What is the IUPAC name of indium(3+);tris(4-iodobenzenesulfonate)?
The IUPAC name of indium(3+);tris(4-iodobenzenesulfonate) (CID 22604169) is indium(3+);tris(4-iodobenzenesulfonate).
What is the SMILES notation for indium(3+);tris(4-iodobenzenesulfonate)?
The canonical SMILES for indium(3+);tris(4-iodobenzenesulfonate) is O=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.O=S(=O)([O-])c1ccc(I)cc1.[In+3].
What is the InChIKey of indium(3+);tris(4-iodobenzenesulfonate)?
The InChIKey is SIBYDOQNPZJQJA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H5IO3S.In/c3*7-5-1-3-6(4-2-5)11(8,9)10;/h3*1-4H,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of indium(3+);tris(4-iodobenzenesulfonate)?
indium(3+);tris(4-iodobenzenesulfonate) has a molecular weight of 964.02 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for indium(3+);tris(4-iodobenzenesulfonate) is sourced from PubChem (CID 22604169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).