[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium

C31H33O3S+ — CID 154609833

IUPAC[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H33O3S/c32-31(30-24-18-22-17-23(20-24)21-25(30)19-22)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/h1-14,22-25,30H,15-21H2/q+1
InChIKeyJHIDGPRQNLEOEY-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.78
Rot. Bonds8

About [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium

[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 154609833) has the molecular formula C31H33O3S+ and a molecular weight of 485.67 g/mol. Its IUPAC name is [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID154609833
Molecular FormulaC31H33O3S+
Molecular Weight485.67 g/mol
Exact Mass485.21
IUPAC Name[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H33O3S/c32-31(30-24-18-22-17-23(20-24)21-25(30)19-22)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/h1-14,22-25,30H,15-21H2/q+1
InChIKeyJHIDGPRQNLEOEY-UHFFFAOYSA-N
XLogP6.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium (CID 154609833) is [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium is O=C(OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is JHIDGPRQNLEOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33O3S/c32-31(30-24-18-22-17-23(20-24)21-25(30)19-22)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/h1-14,22-25,30H,15-21H2/q+1.
What are the key properties of [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 485.67 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 154609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).