[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C37H31O3S+ — CID 169017551

IUPAC[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C37H31O3S/c1-37(2,31-18-17-29-23-27-11-9-10-12-28(27)24-30(29)25-31)40-36(38)26-39-32-19-21-35(22-20-32)41(33-13-5-3-6-14-33)34-15-7-4-8-16-34/h3-25H,26H2,1-2H3/q+1
InChIKeyCVXMSABIMJFLFR-UHFFFAOYSA-N
MW555.72 g/mol
LogP8.95
Rot. Bonds8

About [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017551) has the molecular formula C37H31O3S+ and a molecular weight of 555.72 g/mol. Its IUPAC name is [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169017551
Molecular FormulaC37H31O3S+
Molecular Weight555.72 g/mol
Exact Mass555.20
IUPAC Name[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C37H31O3S/c1-37(2,31-18-17-29-23-27-11-9-10-12-28(27)24-30(29)25-31)40-36(38)26-39-32-19-21-35(22-20-32)41(33-13-5-3-6-14-33)34-15-7-4-8-16-34/h3-25H,26H2,1-2H3/q+1
InChIKeyCVXMSABIMJFLFR-UHFFFAOYSA-N
XLogP8.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22290230
[4-[4-[2-(4-cyanophenyl)propan-2-yloxy]-4-oxobutoxy]phenyl]-diphenylsulfanium
CID 169017607
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169017551) is [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is CVXMSABIMJFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31O3S/c1-37(2,31-18-17-29-23-27-11-9-10-12-28(27)24-30(29)25-31)40-36(38)26-39-32-19-21-35(22-20-32)41(33-13-5-3-6-14-33)34-15-7-4-8-16-34/h3-25H,26H2,1-2H3/q+1.
What are the key properties of [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 555.72 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).