[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium

C52H54O4S2+2 — CID 160996231

IUPAC[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C1CCCCC1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C27H29O2S.C25H25O2S/c1-20-18-25(19-21(2)26(20)29-27(28)22-12-6-3-7-13-22)30(23-14-8-4-9-15-23)24-16-10-5-11-17-24;26-25(20-10-4-1-5-11-20)27-21-16-18-24(19-17-21)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h4-5,8-11,14-19,22H,3,6-7,12-13H2,1-2H3;2-3,6-9,12-20H,1,4-5,10-11H2/q2*+1
InChIKeyTVGYMZSRXUBIGT-UHFFFAOYSA-N
MW807.13 g/mol
LogP13.15
Rot. Bonds10

About [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium

[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium (PubChem CID 160996231) has the molecular formula C52H54O4S2+2 and a molecular weight of 807.13 g/mol. Its IUPAC name is [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
PubChem CID160996231
Molecular FormulaC52H54O4S2+2
Molecular Weight807.13 g/mol
Exact Mass806.35
IUPAC Name[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C1CCCCC1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C27H29O2S.C25H25O2S/c1-20-18-25(19-21(2)26(20)29-27(28)22-12-6-3-7-13-22)30(23-14-8-4-9-15-23)24-16-10-5-11-17-24;26-25(20-10-4-1-5-11-20)27-21-16-18-24(19-17-21)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h4-5,8-11,14-19,22H,3,6-7,12-13H2,1-2H3;2-3,6-9,12-20H,1,4-5,10-11H2/q2*+1
InChIKeyTVGYMZSRXUBIGT-UHFFFAOYSA-N
XLogP13.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.13
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
[4-(cyclohexanecarbonyloxy)phenyl]-(3-methoxycarbonylphenyl)-phenylsulfanium
CID 164747702
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 158714693
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(3,5-diphenylphenyl) cyclopentanecarboxylate
CID 44572266
[4-(cyclohexanecarbonyloxy)-2,3-dimethoxynaphthalen-1-yl] cyclohexanecarboxylate
CID 19886717

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium (CID 160996231) is [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C1CCCCC1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium?
The InChIKey is TVGYMZSRXUBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O2S.C25H25O2S/c1-20-18-25(19-21(2)26(20)29-27(28)22-12-6-3-7-13-22)30(23-14-8-4-9-15-23)24-16-10-5-11-17-24;26-25(20-10-4-1-5-11-20)27-21-16-18-24(19-17-21)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h4-5,8-11,14-19,22H,3,6-7,12-13H2,1-2H3;2-3,6-9,12-20H,1,4-5,10-11H2/q2*+1.
What are the key properties of [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium?
[4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium has a molecular weight of 807.13 g/mol, XLogP of 13.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 160996231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).