[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate

C23H22INO6S — CID 171772504

IUPAC[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCOc1cc(OC)c(I(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2C#N)c(OC)c1
InChIInChI=1S/C23H22INO6S/c1-16-9-11-19(12-10-16)32(26,27)31-24(20-8-6-5-7-17(20)15-25)23-21(29-3)13-18(28-2)14-22(23)30-4/h5-14H,1-4H3
InChIKeyOFRXYSLHTGHSRB-UHFFFAOYSA-N
MW567.40 g/mol
LogP4.76
Rot. Bonds8

About [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate

[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 171772504) has the molecular formula C23H22INO6S and a molecular weight of 567.40 g/mol. Its IUPAC name is [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID171772504
Molecular FormulaC23H22INO6S
Molecular Weight567.40 g/mol
Exact Mass567.02
IUPAC Name[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCOc1cc(OC)c(I(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2C#N)c(OC)c1
InChIInChI=1S/C23H22INO6S/c1-16-9-11-19(12-10-16)32(26,27)31-24(20-8-6-5-7-17(20)15-25)23-21(29-3)13-18(28-2)14-22(23)30-4/h5-14H,1-4H3
InChIKeyOFRXYSLHTGHSRB-UHFFFAOYSA-N
XLogP4.76
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-(3-cyano-4-methoxyphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436973
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
4-methyl-N-(2,4,6-trimethoxyphenyl)benzenesulfonamide
CID 110778552
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 122367143
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898
N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 163215520
3-cyano-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 171134272

Frequently Asked Questions

What is the IUPAC name of [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate (CID 171772504) is [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate is COc1cc(OC)c(I(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2C#N)c(OC)c1.
What is the InChIKey of [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is OFRXYSLHTGHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO6S/c1-16-9-11-19(12-10-16)32(26,27)31-24(20-8-6-5-7-17(20)15-25)23-21(29-3)13-18(28-2)14-22(23)30-4/h5-14H,1-4H3.
What are the key properties of [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
[(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 567.40 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-cyanophenyl)-(2,4,6-trimethoxyphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171772504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).