bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium

C44H51O6S+ — CID 172757306

IUPACbis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium
SMILESCOc1c([S+](c2ccccc2)c2ccc(C3C4CC5CC(C4)CC3C5)c(OC(C)=O)c2OC)ccc(C2C3CC4CC(C3)CC2C4)c1OC(C)=O
InChIInChI=1S/C44H51O6S/c1-24(45)49-41-35(39-30-16-26-14-27(18-30)19-31(39)17-26)10-12-37(43(41)47-3)51(34-8-6-5-7-9-34)38-13-11-36(42(44(38)48-4)50-25(2)46)40-32-20-28-15-29(22-32)23-33(40)21-28/h5-13,26-33,39-40H,14-23H2,1-4H3/q+1
InChIKeyLEWIEJXLLFABMO-UHFFFAOYSA-N
MW707.95 g/mol
LogP9.73
Rot. Bonds9

About bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium

bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium (PubChem CID 172757306) has the molecular formula C44H51O6S+ and a molecular weight of 707.95 g/mol. Its IUPAC name is bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium
PubChem CID172757306
Molecular FormulaC44H51O6S+
Molecular Weight707.95 g/mol
Exact Mass707.34
IUPAC Namebis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium
SMILESCOc1c([S+](c2ccccc2)c2ccc(C3C4CC5CC(C4)CC3C5)c(OC(C)=O)c2OC)ccc(C2C3CC4CC(C3)CC2C4)c1OC(C)=O
InChIInChI=1S/C44H51O6S/c1-24(45)49-41-35(39-30-16-26-14-27(18-30)19-31(39)17-26)10-12-37(43(41)47-3)51(34-8-6-5-7-9-34)38-13-11-36(42(44(38)48-4)50-25(2)46)40-32-20-28-15-29(22-32)23-33(40)21-28/h5-13,26-33,39-40H,14-23H2,1-4H3/q+1
InChIKeyLEWIEJXLLFABMO-UHFFFAOYSA-N
XLogP9.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 59.73
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'}

Analyze bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium?
The IUPAC name of bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium (CID 172757306) is bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium.
What is the SMILES notation for bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium?
The canonical SMILES for bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium is COc1c([S+](c2ccccc2)c2ccc(C3C4CC5CC(C4)CC3C5)c(OC(C)=O)c2OC)ccc(C2C3CC4CC(C3)CC2C4)c1OC(C)=O.
What is the InChIKey of bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium?
The InChIKey is LEWIEJXLLFABMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51O6S/c1-24(45)49-41-35(39-30-16-26-14-27(18-30)19-31(39)17-26)10-12-37(43(41)47-3)51(34-8-6-5-7-9-34)38-13-11-36(42(44(38)48-4)50-25(2)46)40-32-20-28-15-29(22-32)23-33(40)21-28/h5-13,26-33,39-40H,14-23H2,1-4H3/q+1.
What are the key properties of bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium?
bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium has a molecular weight of 707.95 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-acetyloxy-4-(2-adamantyl)-2-methoxyphenyl]-phenylsulfanium is sourced from PubChem (CID 172757306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).