[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

C18H14F9IO3S — CID 15189263

IUPAC[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F9IO3S/c1-11-7-9-13(10-8-11)32(29,30)31-28(14-6-4-3-5-12(14)2)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3
InChIKeyQUIWEEVMILBOHB-UHFFFAOYSA-N
MW608.26 g/mol
LogP6.73
Rot. Bonds7

About [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 15189263) has the molecular formula C18H14F9IO3S and a molecular weight of 608.26 g/mol. Its IUPAC name is [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
PubChem CID15189263
Molecular FormulaC18H14F9IO3S
Molecular Weight608.26 g/mol
Exact Mass607.96
IUPAC Name[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F9IO3S/c1-11-7-9-13(10-8-11)32(29,30)31-28(14-6-4-3-5-12(14)2)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3
InChIKeyQUIWEEVMILBOHB-UHFFFAOYSA-N
XLogP6.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.26
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (CID 15189263) is [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccccc2C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is QUIWEEVMILBOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9IO3S/c1-11-7-9-13(10-8-11)32(29,30)31-28(14-6-4-3-5-12(14)2)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3.
What are the key properties of [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
[(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 608.26 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15189263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).