[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

C26H27O3S+ — CID 59602382

IUPAC[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H27O3S/c1-26(18-8-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3/q+1
InChIKeyLKZSORXCXTUWJJ-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.04
Rot. Bonds7

About [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 59602382) has the molecular formula C26H27O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID59602382
Molecular FormulaC26H27O3S+
Molecular Weight419.57 g/mol
Exact Mass419.17
IUPAC Name[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H27O3S/c1-26(18-8-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3/q+1
InChIKeyLKZSORXCXTUWJJ-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 177003329
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017508
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
CID 169051545
[4-[3-(dimethylamino)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 58491353

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 59602382) is [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.
What is the InChIKey of [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is LKZSORXCXTUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O3S/c1-26(18-8-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3/q+1.
What are the key properties of [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 419.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59602382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).