bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium

C104H108O6S4+4 — CID 158714693

IUPACbis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C32H35O2S.C21H21OS.C19H17OS/c2*1-22-13-29(35(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-30(33)21-32-18-24-15-25(19-32)17-26(16-24)20-32;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2*3-14,24-26H,15-21H2,1-2H3;4-15H,1-3H3;2-15H,1H3/q4*+1
InChIKeyIJDYSWJEJNFRKY-UHFFFAOYSA-N
MW1582.27 g/mol
LogP26.02
Rot. Bonds20

About bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium

bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium (PubChem CID 158714693) has the molecular formula C104H108O6S4+4 and a molecular weight of 1582.27 g/mol. Its IUPAC name is bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namebis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
PubChem CID158714693
Molecular FormulaC104H108O6S4+4
Molecular Weight1582.27 g/mol
Exact Mass1580.70
IUPAC Namebis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C32H35O2S.C21H21OS.C19H17OS/c2*1-22-13-29(35(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-30(33)21-32-18-24-15-25(19-32)17-26(16-24)20-32;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2*3-14,24-26H,15-21H2,1-2H3;4-15H,1-3H3;2-15H,1H3/q4*+1
InChIKeyIJDYSWJEJNFRKY-UHFFFAOYSA-N
XLogP26.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.27
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The IUPAC name of bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium (CID 158714693) is bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The canonical SMILES for bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium is COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The InChIKey is IJDYSWJEJNFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H35O2S.C21H21OS.C19H17OS/c2*1-22-13-29(35(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-30(33)21-32-18-24-15-25(19-32)17-26(16-24)20-32;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2*3-14,24-26H,15-21H2,1-2H3;4-15H,1-3H3;2-15H,1H3/q4*+1.
What are the key properties of bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium has a molecular weight of 1582.27 g/mol, XLogP of 26.02, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[2-(1-adamantyl)acetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium);(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 158714693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).