adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate

C113H131ClO21S9 — CID 159872947

IUPACadamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate
SMILESCC(=O)[O-].CCC(=O)[O-].CCCCC(=O)[O-].COc1ccc(C(=O)[O-])cc1.COc1ccc(CC(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1ccc(Cl)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C11H16O2.C9H10O3.C8H8O3.C7H5ClO2.C7H6O3.C7H12O2.9C6H6S.C5H10O2.C3H6O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-12-8-4-2-7(3-5-8)6-9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;9*7-6-4-2-1-3-5-6;1-2-3-4-5(6)7;1-2-3(4)5;1-2(3)4/h7-9H,1-6H2,(H,12,13);2-5H,6H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,8H,(H,9,10);6H,1-5H2,(H,8,9);9*1-5,7H;2-4H2,1H3,(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4)
InChIKeyZYOSRVBTJOFTTF-UHFFFAOYSA-N
MW2149.33 g/mol
LogP9.82
Rot. Bonds13

About adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate

adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate (PubChem CID 159872947) has the molecular formula C113H131ClO21S9 and a molecular weight of 2149.33 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate.

Molecular Properties

Compound Nameadamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate
PubChem CID159872947
Molecular FormulaC113H131ClO21S9
Molecular Weight2149.33 g/mol
Exact Mass2146.64
IUPAC Nameadamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate
SMILESCC(=O)[O-].CCC(=O)[O-].CCCCC(=O)[O-].COc1ccc(C(=O)[O-])cc1.COc1ccc(CC(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1ccc(Cl)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
InChIInChI=1S/C11H16O2.C9H10O3.C8H8O3.C7H5ClO2.C7H6O3.C7H12O2.9C6H6S.C5H10O2.C3H6O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-12-8-4-2-7(3-5-8)6-9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;9*7-6-4-2-1-3-5-6;1-2-3-4-5(6)7;1-2-3(4)5;1-2(3)4/h7-9H,1-6H2,(H,12,13);2-5H,6H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,8H,(H,9,10);6H,1-5H2,(H,8,9);9*1-5,7H;2-4H2,1H3,(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4)
InChIKeyZYOSRVBTJOFTTF-UHFFFAOYSA-N
XLogP9.82
TPSA399.86 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002149.33
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
N-(5-chloro-2-pyridinyl)-1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 55815413
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate?
The IUPAC name of adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate (CID 159872947) is adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate.
What is the SMILES notation for adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate?
The canonical SMILES for adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate is CC(=O)[O-].CCC(=O)[O-].CCCCC(=O)[O-].COc1ccc(C(=O)[O-])cc1.COc1ccc(CC(=O)[O-])cc1.O=C(O)c1ccccc1[O-].O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C1CCCCC1.O=C([O-])c1ccc(Cl)cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.
What is the InChIKey of adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate?
The InChIKey is ZYOSRVBTJOFTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C9H10O3.C8H8O3.C7H5ClO2.C7H6O3.C7H12O2.9C6H6S.C5H10O2.C3H6O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-12-8-4-2-7(3-5-8)6-9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;9*7-6-4-2-1-3-5-6;1-2-3-4-5(6)7;1-2-3(4)5;1-2(3)4/h7-9H,1-6H2,(H,12,13);2-5H,6H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);1-4H,(H,9,10);1-4,8H,(H,9,10);6H,1-5H2,(H,8,9);9*1-5,7H;2-4H2,1H3,(H,6,7);2H2,1H3,(H,4,5);1H3,(H,3,4).
What are the key properties of adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate?
adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate has a molecular weight of 2149.33 g/mol, XLogP of 9.82, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate is sourced from PubChem (CID 159872947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).