[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

C19H12F13IO3S — CID 15192147

IUPAC[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H12F13IO3S/c1-11-7-9-13(10-8-11)37(34,35)36-33(12-5-3-2-4-6-12)19(31,32)17(26,27)15(22,23)14(20,21)16(24,25)18(28,29)30/h2-10H,1H3
InChIKeyXTVDTPLVHOXYOI-UHFFFAOYSA-N
MW694.25 g/mol
LogP7.69
Rot. Bonds9

About [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 15192147) has the molecular formula C19H12F13IO3S and a molecular weight of 694.25 g/mol. Its IUPAC name is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
PubChem CID15192147
Molecular FormulaC19H12F13IO3S
Molecular Weight694.25 g/mol
Exact Mass693.93
IUPAC Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H12F13IO3S/c1-11-7-9-13(10-8-11)37(34,35)36-33(12-5-3-2-4-6-12)19(31,32)17(26,27)15(22,23)14(20,21)16(24,25)18(28,29)30/h2-10H,1H3
InChIKeyXTVDTPLVHOXYOI-UHFFFAOYSA-N
XLogP7.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.25
LogP ≤ 57.69
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 [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (CID 15192147) is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is XTVDTPLVHOXYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F13IO3S/c1-11-7-9-13(10-8-11)37(34,35)36-33(12-5-3-2-4-6-12)19(31,32)17(26,27)15(22,23)14(20,21)16(24,25)18(28,29)30/h2-10H,1H3.
What are the key properties of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 694.25 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15192147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).