[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium

C27H28IO4S+ — CID 156684099

IUPAC[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
SMILESCC(I)C(=O)OCCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28IO4S/c1-21(28)27(30)31-20-10-4-9-15-26(29)32-22-16-18-25(19-17-22)33(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,21H,4,9-10,15,20H2,1H3/q+1
InChIKeyUKXGNJVVTIPZJD-UHFFFAOYSA-N
MW575.49 g/mol
LogP6.61
Rot. Bonds11

About [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium

[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium (PubChem CID 156684099) has the molecular formula C27H28IO4S+ and a molecular weight of 575.49 g/mol. Its IUPAC name is [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
PubChem CID156684099
Molecular FormulaC27H28IO4S+
Molecular Weight575.49 g/mol
Exact Mass575.07
IUPAC Name[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
SMILESCC(I)C(=O)OCCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28IO4S/c1-21(28)27(30)31-20-10-4-9-15-26(29)32-22-16-18-25(19-17-22)33(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,21H,4,9-10,15,20H2,1H3/q+1
InChIKeyUKXGNJVVTIPZJD-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
CID 170185282
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium (CID 156684099) is [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium is CC(I)C(=O)OCCCCCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium?
The InChIKey is UKXGNJVVTIPZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IO4S/c1-21(28)27(30)31-20-10-4-9-15-26(29)32-22-16-18-25(19-17-22)33(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,21H,4,9-10,15,20H2,1H3/q+1.
What are the key properties of [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium?
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium has a molecular weight of 575.49 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).