adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate

C172H167F3O17S8+2 — CID 158163826

IUPACadamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate
SMILESCC(=O)[O-].CC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccc2ccccc2c1.O=S(=O)(O)c1ccc2ccccc2c1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C22H34O4.5C18H15S.C11H16O2.C11H8O2.C10H8O3S.C2HF3O2.C2H4O2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7;1-2(3)4/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;14-20H,2-13H2,1H3;5*1-15H;7-9H,1-6H2,(H,12,13);1-7H,(H,12,13);1-7H,(H,11,12,13);(H,6,7);1H3,(H,3,4)/q+1;;5*+1;;;;;/p-4
InChIKeyHZDFSKJIGDTACW-UHFFFAOYSA-J
MW2819.74 g/mol
LogP36.74
Rot. Bonds27

About adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate

adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate (PubChem CID 158163826) has the molecular formula C172H167F3O17S8+2 and a molecular weight of 2819.74 g/mol. Its IUPAC name is adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate.

Molecular Properties

Compound Nameadamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate
PubChem CID158163826
Molecular FormulaC172H167F3O17S8+2
Molecular Weight2819.74 g/mol
Exact Mass2816.99
IUPAC Nameadamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate
SMILESCC(=O)[O-].CC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccc2ccccc2c1.O=S(=O)(O)c1ccc2ccccc2c1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C22H34O4.5C18H15S.C11H16O2.C11H8O2.C10H8O3S.C2HF3O2.C2H4O2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7;1-2(3)4/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;14-20H,2-13H2,1H3;5*1-15H;7-9H,1-6H2,(H,12,13);1-7H,(H,12,13);1-7H,(H,11,12,13);(H,6,7);1H3,(H,3,4)/q+1;;5*+1;;;;;/p-4
InChIKeyHZDFSKJIGDTACW-UHFFFAOYSA-J
XLogP36.74
TPSA301.63 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002819.74
LogP ≤ 536.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate?
The IUPAC name of adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate (CID 158163826) is adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate.
What is the SMILES notation for adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate?
The canonical SMILES for adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate is CC(=O)[O-].CC1CC2CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1ccc2ccccc2c1.O=S(=O)(O)c1ccc2ccccc2c1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate?
The InChIKey is HZDFSKJIGDTACW-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H25O2S2.C22H34O4.5C18H15S.C11H16O2.C11H8O2.C10H8O3S.C2HF3O2.C2H4O2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-14-12-15-13-18(14)20(22(24)26-17-10-6-3-7-11-17)19(15)21(23)25-16-8-4-2-5-9-16;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;3-2(4,5)1(6)7;1-2(3)4/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;14-20H,2-13H2,1H3;5*1-15H;7-9H,1-6H2,(H,12,13);1-7H,(H,12,13);1-7H,(H,11,12,13);(H,6,7);1H3,(H,3,4)/q+1;;5*+1;;;;;/p-4.
What are the key properties of adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate?
adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate has a molecular weight of 2819.74 g/mol, XLogP of 36.74, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate;naphthalene-2-carboxylate;naphthalene-2-sulfonic acid;2,2,2-trifluoroacetate;pentakis(triphenylsulfanium);acetate is sourced from PubChem (CID 158163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).