(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate

C14H9I2NO3S — CID 101437145

IUPAC(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(I)cc(I)cc2C#N)cc1
InChIInChI=1S/C14H9I2NO3S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-7H,1H3
InChIKeyXODFJQXGQMGALT-UHFFFAOYSA-N
MW525.11 g/mol
LogP3.84
Rot. Bonds3

About (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate

(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate (PubChem CID 101437145) has the molecular formula C14H9I2NO3S and a molecular weight of 525.11 g/mol. Its IUPAC name is (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate
PubChem CID101437145
Molecular FormulaC14H9I2NO3S
Molecular Weight525.11 g/mol
Exact Mass524.84
IUPAC Name(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(I)cc(I)cc2C#N)cc1
InChIInChI=1S/C14H9I2NO3S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-7H,1H3
InChIKeyXODFJQXGQMGALT-UHFFFAOYSA-N
XLogP3.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.11
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate (CID 101437145) is (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(I)cc(I)cc2C#N)cc1.
What is the InChIKey of (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate?
The InChIKey is XODFJQXGQMGALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I2NO3S/c1-9-2-4-12(5-3-9)21(18,19)20-14-10(8-17)6-11(15)7-13(14)16/h2-7H,1H3.
What are the key properties of (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate?
(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate has a molecular weight of 525.11 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 101437145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).