[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium

C27H30IO5S+ — CID 156683914

IUPAC[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(I)C(=O)OCCOCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30IO5S/c1-22(28)27(29)33-21-19-31-17-16-30-18-20-32-23-12-14-26(15-13-23)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,22H,16-21H2,1H3/q+1
InChIKeyCKWXHBROAYPBFQ-UHFFFAOYSA-N
MW593.50 g/mol
LogP5.56
Rot. Bonds14

About [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium

[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 156683914) has the molecular formula C27H30IO5S+ and a molecular weight of 593.50 g/mol. Its IUPAC name is [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID156683914
Molecular FormulaC27H30IO5S+
Molecular Weight593.50 g/mol
Exact Mass593.09
IUPAC Name[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(I)C(=O)OCCOCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H30IO5S/c1-22(28)27(29)33-21-19-31-17-16-30-18-20-32-23-12-14-26(15-13-23)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,22H,16-21H2,1H3/q+1
InChIKeyCKWXHBROAYPBFQ-UHFFFAOYSA-N
XLogP5.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
CID 156684099
2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethyl 2-iodopropanoate;2-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-iodopropanoate;3-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-iodopropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxy]phenyl]-diphenylsulfanium;[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;[4-[3-[2-(2-iodopropanoyloxy)ethoxy]-3-oxopropoxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 160555544
[4-[1-(2-iodopropanoyloxy)-2-methylpropoxy]phenyl]-diphenylsulfanium
CID 156684199
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
2-phenoxyethyl 2-aminopropanoate
CID 61301873
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
2-butoxyethyl acetate;2-phenoxyethyl acetate
CID 159790412
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium (CID 156683914) is [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium is CC(I)C(=O)OCCOCCOCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is CKWXHBROAYPBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IO5S/c1-22(28)27(29)33-21-19-31-17-16-30-18-20-32-23-12-14-26(15-13-23)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,22H,16-21H2,1H3/q+1.
What are the key properties of [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium?
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 593.50 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156683914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).