2-iodylbenzene-1,3,5-trisulfonic acid

C6H5IO11S3 — CID 23357595

IUPAC2-iodylbenzene-1,3,5-trisulfonic acid
SMILESO=I(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H5IO11S3/c8-7(9)6-4(20(13,14)15)1-3(19(10,11)12)2-5(6)21(16,17)18/h1-2H,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyPJTWYWJAIKCQLQ-UHFFFAOYSA-N
MW476.20 g/mol
LogP-0.21
Rot. Bonds4

About 2-iodylbenzene-1,3,5-trisulfonic acid

2-iodylbenzene-1,3,5-trisulfonic acid (PubChem CID 23357595) has the molecular formula C6H5IO11S3 and a molecular weight of 476.20 g/mol. Its IUPAC name is 2-iodylbenzene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name2-iodylbenzene-1,3,5-trisulfonic acid
PubChem CID23357595
Molecular FormulaC6H5IO11S3
Molecular Weight476.20 g/mol
Exact Mass475.80
IUPAC Name2-iodylbenzene-1,3,5-trisulfonic acid
SMILESO=I(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C6H5IO11S3/c8-7(9)6-4(20(13,14)15)1-3(19(10,11)12)2-5(6)21(16,17)18/h1-2H,(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKeyPJTWYWJAIKCQLQ-UHFFFAOYSA-N
XLogP-0.21
TPSA197.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-iodylbenzene-1,3-disulfonic acid
CID 23357753
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
CID 173398336
CID 173398336
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
CID 154109309
4-methyl-5-sulfinobenzene-1,3-disulfonic acid
CID 23591716
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 87517544
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461

Frequently Asked Questions

What is the IUPAC name of 2-iodylbenzene-1,3,5-trisulfonic acid?
The IUPAC name of 2-iodylbenzene-1,3,5-trisulfonic acid (CID 23357595) is 2-iodylbenzene-1,3,5-trisulfonic acid.
What is the SMILES notation for 2-iodylbenzene-1,3,5-trisulfonic acid?
The canonical SMILES for 2-iodylbenzene-1,3,5-trisulfonic acid is O=I(=O)c1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-iodylbenzene-1,3,5-trisulfonic acid?
The InChIKey is PJTWYWJAIKCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO11S3/c8-7(9)6-4(20(13,14)15)1-3(19(10,11)12)2-5(6)21(16,17)18/h1-2H,(H,10,11,12)(H,13,14,15)(H,16,17,18).
What are the key properties of 2-iodylbenzene-1,3,5-trisulfonic acid?
2-iodylbenzene-1,3,5-trisulfonic acid has a molecular weight of 476.20 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodylbenzene-1,3,5-trisulfonic acid is sourced from PubChem (CID 23357595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).