[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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Related Compounds

[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
4-(adamantane-2-carbonyloxy)benzoic acid
CID 90679188
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
CID 159906477
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449824
[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 158621655
2-phenoxyethyl 2-aminoacetate
CID 61302270
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272

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).