4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid

C6H6INO9S3 — CID 174333014

IUPAC4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid
SMILESNS(=O)(=O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1OI
InChIInChI=1S/C6H6INO9S3/c7-17-6-4(18(8,9)10)1-3(19(11,12)13)2-5(6)20(14,15)16/h1-2H,(H2,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyKLGSPFFKHMZFFK-UHFFFAOYSA-N
MW459.22 g/mol
LogP-0.44
Rot. Bonds4

About 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid

4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid (PubChem CID 174333014) has the molecular formula C6H6INO9S3 and a molecular weight of 459.22 g/mol. Its IUPAC name is 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid
PubChem CID174333014
Molecular FormulaC6H6INO9S3
Molecular Weight459.22 g/mol
Exact Mass458.82
IUPAC Name4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid
SMILESNS(=O)(=O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1OI
InChIInChI=1S/C6H6INO9S3/c7-17-6-4(18(8,9)10)1-3(19(11,12)13)2-5(6)20(14,15)16/h1-2H,(H2,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyKLGSPFFKHMZFFK-UHFFFAOYSA-N
XLogP-0.44
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid (CID 174333014) is 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid is NS(=O)(=O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1OI.
What is the InChIKey of 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid?
The InChIKey is KLGSPFFKHMZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO9S3/c7-17-6-4(18(8,9)10)1-3(19(11,12)13)2-5(6)20(14,15)16/h1-2H,(H2,8,9,10)(H,11,12,13)(H,14,15,16).
What are the key properties of 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid?
4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid has a molecular weight of 459.22 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodooxy-5-sulfamoylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 174333014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).