[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium

C26H21O5S+ — CID 171721641

IUPAC[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OC1C2CC3C(=O)OC1C3O2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21O5S/c27-25(30-23-21-15-20-22(29-21)24(23)31-26(20)28)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-24H,15H2/q+1
InChIKeyHAJHTDMAYPLYHL-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.02
Rot. Bonds5

About [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium

[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 171721641) has the molecular formula C26H21O5S+ and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID171721641
Molecular FormulaC26H21O5S+
Molecular Weight445.52 g/mol
Exact Mass445.11
IUPAC Name[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OC1C2CC3C(=O)OC1C3O2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21O5S/c27-25(30-23-21-15-20-22(29-21)24(23)31-26(20)28)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-24H,15H2/q+1
InChIKeyHAJHTDMAYPLYHL-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium with MolForge

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Launch Full Analysis

Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
CID 163805094
2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 176874314
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
1,1,2,2-tetrafluoro-4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-1-sulfonate
CID 140639455
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
CID 156684603
[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 160699569
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450

Frequently Asked Questions

What is the IUPAC name of [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium (CID 171721641) is [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium is O=C(OC1C2CC3C(=O)OC1C3O2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is HAJHTDMAYPLYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O5S/c27-25(30-23-21-15-20-22(29-21)24(23)31-26(20)28)16-11-13-19(14-12-16)32(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-24H,15H2/q+1.
What are the key properties of [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium?
[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 445.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 171721641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).