bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium

C27H27O4S+ — CID 59378990

IUPACbis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(=O)OC3CCOC3=O)cc2)cc1
InChIInChI=1S/C27H27O4S/c1-19-3-10-22(11-4-19)32(23-12-5-20(2)6-13-23)24-14-7-21(8-15-24)9-16-26(28)31-25-17-18-30-27(25)29/h3-8,10-15,25H,9,16-18H2,1-2H3/q+1
InChIKeyQPDHECPVIMBGLB-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.19
Rot. Bonds7

About bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium

bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium (PubChem CID 59378990) has the molecular formula C27H27O4S+ and a molecular weight of 447.58 g/mol. Its IUPAC name is bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium
PubChem CID59378990
Molecular FormulaC27H27O4S+
Molecular Weight447.58 g/mol
Exact Mass447.16
IUPAC Namebis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(=O)OC3CCOC3=O)cc2)cc1
InChIInChI=1S/C27H27O4S/c1-19-3-10-22(11-4-19)32(23-12-5-20(2)6-13-23)24-14-7-21(8-15-24)9-16-26(28)31-25-17-18-30-27(25)29/h3-8,10-15,25H,9,16-18H2,1-2H3/q+1
InChIKeyQPDHECPVIMBGLB-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 2-(4-acetamidophenyl)acetate
CID 8608213
[(3R)-2-oxooxolan-3-yl] 2-(4-chlorophenyl)acetate
CID 8896967
(2-oxooxolan-3-yl) 3-(4-aminophenoxy)propanoate
CID 61315040
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
[(3R)-2-oxooxolan-3-yl] 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710915
[(3R)-2-oxooxolan-3-yl] 4-(hydroxymethyl)benzoate
CID 2538214
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
[(3S)-2-oxooxolan-3-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728569
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
[(3R)-2-oxooxolan-3-yl] 3-phenothiazin-10-ylpropanoate
CID 2366322

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium?
The IUPAC name of bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium (CID 59378990) is bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium.
What is the SMILES notation for bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium?
The canonical SMILES for bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(=O)OC3CCOC3=O)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium?
The InChIKey is QPDHECPVIMBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O4S/c1-19-3-10-22(11-4-19)32(23-12-5-20(2)6-13-23)24-14-7-21(8-15-24)9-16-26(28)31-25-17-18-30-27(25)29/h3-8,10-15,25H,9,16-18H2,1-2H3/q+1.
What are the key properties of bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium?
bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium has a molecular weight of 447.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[4-[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]phenyl]sulfanium is sourced from PubChem (CID 59378990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).