(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate

C14H13IO5S2 — CID 52706412

IUPAC(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1
InChIInChI=1S/C14H13IO5S2/c1-2-21(16,17)13-6-8-14(9-7-13)22(18,19)20-12-5-3-4-11(15)10-12/h3-10H,2H2,1H3
InChIKeyCOTYUNHCHAJSFU-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.85
Rot. Bonds5

About (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate

(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate (PubChem CID 52706412) has the molecular formula C14H13IO5S2 and a molecular weight of 452.29 g/mol. Its IUPAC name is (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
PubChem CID52706412
Molecular FormulaC14H13IO5S2
Molecular Weight452.29 g/mol
Exact Mass451.92
IUPAC Name(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1
InChIInChI=1S/C14H13IO5S2/c1-2-21(16,17)13-6-8-14(9-7-13)22(18,19)20-12-5-3-4-11(15)10-12/h3-10H,2H2,1H3
InChIKeyCOTYUNHCHAJSFU-UHFFFAOYSA-N
XLogP2.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate?
The IUPAC name of (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate (CID 52706412) is (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate.
What is the SMILES notation for (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate?
The canonical SMILES for (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate is CCS(=O)(=O)c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1.
What is the InChIKey of (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate?
The InChIKey is COTYUNHCHAJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO5S2/c1-2-21(16,17)13-6-8-14(9-7-13)22(18,19)20-12-5-3-4-11(15)10-12/h3-10H,2H2,1H3.
What are the key properties of (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate?
(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate has a molecular weight of 452.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 4-ethylsulfonylbenzenesulfonate is sourced from PubChem (CID 52706412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).