[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium

C111H112O12S4+4 — CID 157119347

IUPAC[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H33O3S.C27H29O3S.C27H23O3S.C26H27O3S/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;27-26(21-9-7-8-10-21)29-20-19-28-22-15-17-25(18-16-22)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-14,23-25H,15-22H2;2-3,6-9,12-19,22H,1,4-5,10-11,20-21H2;1-19H,20-21H2;1-6,11-18,21H,7-10,19-20H2/q4*+1
InChIKeyAHUANCFTKXEXBF-UHFFFAOYSA-N
MW1766.37 g/mol
LogP25.12
Rot. Bonds32

About [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium

[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 157119347) has the molecular formula C111H112O12S4+4 and a molecular weight of 1766.37 g/mol. Its IUPAC name is [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID157119347
Molecular FormulaC111H112O12S4+4
Molecular Weight1766.37 g/mol
Exact Mass1764.70
IUPAC Name[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H33O3S.C27H29O3S.C27H23O3S.C26H27O3S/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;27-26(21-9-7-8-10-21)29-20-19-28-22-15-17-25(18-16-22)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-14,23-25H,15-22H2;2-3,6-9,12-19,22H,1,4-5,10-11,20-21H2;1-19H,20-21H2;1-6,11-18,21H,7-10,19-20H2/q4*+1
InChIKeyAHUANCFTKXEXBF-UHFFFAOYSA-N
XLogP25.12
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001766.37
LogP ≤ 525.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-(trifluoromethyl)benzoate
CID 140004090
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004171
[4-(4-Tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 157331384
[4-(4-Tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 157853124
[4-(4-Tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium
CID 157967911
[4-(4-Tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 158177498
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 158190643
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 158296944
Diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-oxo-2-phenoxyethoxy)phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 158386718
Bis([4-[2-(1-adamantyl)ethoxy]phenyl]-diphenylsulfanium);1-adamantylmethyl 2-fluoropropanoate;cyclohexyl 2-fluoropropanoate;2-fluoropropyl adamantane-1-carboxylate;2-fluoropropyl 2,2-dimethylpropanoate;(3,3,3-trifluoro-2-methylpropyl) adamantane-1-carboxylate;tris(triphenylsulfanium)
CID 158780552

Frequently Asked Questions

What is the IUPAC name of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium (CID 157119347) is [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium is O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is AHUANCFTKXEXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O3S.C27H29O3S.C27H23O3S.C26H27O3S/c32-30(31-20-23-17-24(21-31)19-25(18-23)22-31)34-16-15-33-26-11-13-29(14-12-26)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*28-27(22-10-4-1-5-11-22)30-21-20-29-23-16-18-26(19-17-23)31(24-12-6-2-7-13-24)25-14-8-3-9-15-25;27-26(21-9-7-8-10-21)29-20-19-28-22-15-17-25(18-16-22)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-14,23-25H,15-22H2;2-3,6-9,12-19,22H,1,4-5,10-11,20-21H2;1-19H,20-21H2;1-6,11-18,21H,7-10,19-20H2/q4*+1.
What are the key properties of [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 1766.37 g/mol, XLogP of 25.12, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(cyclohexanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(cyclopentanecarbonyloxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157119347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).