(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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Related Compounds

[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate
CID 57394717
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
2-iodo-4-methylbenzonitrile
CID 23395165
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate
CID 57403345
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111

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).