[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium

C25H26IO3S+ — CID 156684299

IUPAC[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
SMILESCC(COC(=O)C(C)(C)I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26IO3S/c1-19(18-28-24(27)25(2,3)26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/q+1
InChIKeyFNBLUCROOQZKGR-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.31
Rot. Bonds8

About [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium

[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium (PubChem CID 156684299) has the molecular formula C25H26IO3S+ and a molecular weight of 533.45 g/mol. Its IUPAC name is [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
PubChem CID156684299
Molecular FormulaC25H26IO3S+
Molecular Weight533.45 g/mol
Exact Mass533.06
IUPAC Name[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
SMILESCC(COC(=O)C(C)(C)I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26IO3S/c1-19(18-28-24(27)25(2,3)26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/q+1
InChIKeyFNBLUCROOQZKGR-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium (CID 156684299) is [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium is CC(COC(=O)C(C)(C)I)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium?
The InChIKey is FNBLUCROOQZKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IO3S/c1-19(18-28-24(27)25(2,3)26)29-20-14-16-23(17-15-20)30(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19H,18H2,1-3H3/q+1.
What are the key properties of [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium?
[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium has a molecular weight of 533.45 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).