4-iodylbenzene-1,3-disulfonic acid

C6H5IO8S2 — CID 23357753

IUPAC4-iodylbenzene-1,3-disulfonic acid
SMILESO=I(=O)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H5IO8S2/c8-7(9)5-2-1-4(16(10,11)12)3-6(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyKFRIDEASDQWLCI-UHFFFAOYSA-N
MW396.14 g/mol
LogP0.55
Rot. Bonds3

About 4-iodylbenzene-1,3-disulfonic acid

4-iodylbenzene-1,3-disulfonic acid (PubChem CID 23357753) has the molecular formula C6H5IO8S2 and a molecular weight of 396.14 g/mol. Its IUPAC name is 4-iodylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-iodylbenzene-1,3-disulfonic acid
PubChem CID23357753
Molecular FormulaC6H5IO8S2
Molecular Weight396.14 g/mol
Exact Mass395.85
IUPAC Name4-iodylbenzene-1,3-disulfonic acid
SMILESO=I(=O)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H5IO8S2/c8-7(9)5-2-1-4(16(10,11)12)3-6(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyKFRIDEASDQWLCI-UHFFFAOYSA-N
XLogP0.55
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-iodylbenzenesulfonic acid
CID 23357018
2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
5-(2-hydroxyethoxy)-2-iodylbenzenesulfonic acid
CID 23357545
naphthalene-2,3,6-trisulfonic acid
CID 42609669
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
4-methanehydrazonoylbenzene-1,3-disulfonic acid
CID 88636165
4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
CID 172922942
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623

Frequently Asked Questions

What is the IUPAC name of 4-iodylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-iodylbenzene-1,3-disulfonic acid (CID 23357753) is 4-iodylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-iodylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-iodylbenzene-1,3-disulfonic acid is O=I(=O)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-iodylbenzene-1,3-disulfonic acid?
The InChIKey is KFRIDEASDQWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO8S2/c8-7(9)5-2-1-4(16(10,11)12)3-6(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-iodylbenzene-1,3-disulfonic acid?
4-iodylbenzene-1,3-disulfonic acid has a molecular weight of 396.14 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 23357753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).