[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium

C30H31O2S+ — CID 59465064

IUPAC[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
SMILESO=C(OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H31O2S/c31-29(30-18-23-15-24(19-30)17-25(16-23)20-30)32-21-22-11-13-28(14-12-22)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,23-25H,15-21H2/q+1
InChIKeyVKHDZVLVLGYVQU-UHFFFAOYSA-N
MW455.64 g/mol
LogP7.04
Rot. Bonds6

About [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium

[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium (PubChem CID 59465064) has the molecular formula C30H31O2S+ and a molecular weight of 455.64 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
PubChem CID59465064
Molecular FormulaC30H31O2S+
Molecular Weight455.64 g/mol
Exact Mass455.20
IUPAC Name[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
SMILESO=C(OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H31O2S/c31-29(30-18-23-15-24(19-30)17-25(16-23)20-30)32-21-22-11-13-28(14-12-22)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,23-25H,15-21H2/q+1
InChIKeyVKHDZVLVLGYVQU-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[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
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
CID 87180992
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
[3-(trifluoromethylsulfanylamino)phenyl]methyl adamantane-1-carboxylate
CID 126625591
6-(adamantane-1-carbonyloxy)-2,2-difluorohexane-1-sulfonate;diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]sulfanium
CID 161020215

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium (CID 59465064) is [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium is O=C(OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium?
The InChIKey is VKHDZVLVLGYVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O2S/c31-29(30-18-23-15-24(19-30)17-25(16-23)20-30)32-21-22-11-13-28(14-12-22)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,23-25H,15-21H2/q+1.
What are the key properties of [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium?
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium has a molecular weight of 455.64 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 59465064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).