[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium

C30H29O4S+ — CID 164747400

IUPAC[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C30H28O4S/c31-27(32)29-16-21-15-22(17-29)19-30(18-21,20-29)28(33)34-23-11-13-26(14-12-23)35(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2/p+1
InChIKeyQQYPRNNCNHYAST-UHFFFAOYSA-O
MW485.63 g/mol
LogP6.36
Rot. Bonds6

About [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium

[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium (PubChem CID 164747400) has the molecular formula C30H29O4S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
PubChem CID164747400
Molecular FormulaC30H29O4S+
Molecular Weight485.63 g/mol
Exact Mass485.18
IUPAC Name[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C30H28O4S/c31-27(32)29-16-21-15-22(17-29)19-30(18-21,20-29)28(33)34-23-11-13-26(14-12-23)35(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2/p+1
InChIKeyQQYPRNNCNHYAST-UHFFFAOYSA-O
XLogP6.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
CID 23026466
3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid
CID 23026439
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7741448
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
CID 157158115
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766

Frequently Asked Questions

What is the IUPAC name of [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium (CID 164747400) is [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium is O=C(O)C12CC3CC(C1)CC(C(=O)Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.
What is the InChIKey of [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is QQYPRNNCNHYAST-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28O4S/c31-27(32)29-16-21-15-22(17-29)19-30(18-21,20-29)28(33)34-23-11-13-26(14-12-23)35(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,21-22H,15-20H2/p+1.
What are the key properties of [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium?
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 485.63 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 164747400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).