adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

C145H162F2IO13S5+5 — CID 157148557

IUPACadamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CCC(CC1=O)C2(C)C.CCCCCCCC(=O)O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c(O)cc(F)cc1F.O=C(O)c1ccccc1O.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C21H21S.C20H26I.2C18H15S.C11H16O2.C11H18O.C8H16O2.C7H4F2O3.C7H6O3/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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*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;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-2-3-4-5-6-7-8(9)10;8-3-1-4(9)6(7(11)12)5(10)2-3;8-6-4-2-1-3-5(6)7(9)10/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;4-15H,1-3H3;7-14H,1-6H3;2*1-15H;7-9H,1-6H2,(H,12,13);8H,4-7H2,1-3H3;2-7H2,1H3,(H,9,10);1-2,10H,(H,11,12);1-4,8H,(H,9,10)/q5*+1;;;;;
InChIKeyAKZIYCUMKWOFHV-UHFFFAOYSA-N
MW2438.11 g/mol
LogP33.54
Rot. Bonds26

About adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium

adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (PubChem CID 157148557) has the molecular formula C145H162F2IO13S5+5 and a molecular weight of 2438.11 g/mol. Its IUPAC name is adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.

Molecular Properties

Compound Nameadamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
PubChem CID157148557
Molecular FormulaC145H162F2IO13S5+5
Molecular Weight2438.11 g/mol
Exact Mass2435.96
IUPAC Nameadamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CCC(CC1=O)C2(C)C.CCCCCCCC(=O)O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c(O)cc(F)cc1F.O=C(O)c1ccccc1O.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C21H21S.C20H26I.2C18H15S.C11H16O2.C11H18O.C8H16O2.C7H4F2O3.C7H6O3/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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*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;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-2-3-4-5-6-7-8(9)10;8-3-1-4(9)6(7(11)12)5(10)2-3;8-6-4-2-1-3-5(6)7(9)10/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;4-15H,1-3H3;7-14H,1-6H3;2*1-15H;7-9H,1-6H2,(H,12,13);8H,4-7H2,1-3H3;2-7H2,1H3,(H,9,10);1-2,10H,(H,11,12);1-4,8H,(H,9,10)/q5*+1;;;;;
InChIKeyAKZIYCUMKWOFHV-UHFFFAOYSA-N
XLogP33.54
TPSA240.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002438.11
LogP ≤ 533.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium with MolForge

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Related Compounds

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161186188
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
CID 159051016
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-iodo-2-methylbutanoate;triphenylsulfanium
CID 159912445
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium
CID 157333387
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 158215972
benzenesulfonate;bis(2,4-dichlorophenyl)iodanium;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;bis(bis(4-methylphenyl)iodanium);6-chloro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;dinaphthalen-1-yliodanium;9,10-dioxoanthracene-2-sulfonate;8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;pyrene-2-sulfonate;tridecane;bis(trifluoromethanesulfonate);2,4,6-tri(propan-2-yl)benzenesulfonate
CID 160988074
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-carboxy-4-hydroxynaphthalen-1-olate;2-carboxy-3-hydroxyphenolate;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium
CID 158085403
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 160589401
bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 159523688

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The IUPAC name of adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium (CID 157148557) is adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium.
What is the SMILES notation for adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The canonical SMILES for adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CCC(CC1=O)C2(C)C.CCCCCCCC(=O)O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)c1c(O)cc(F)cc1F.O=C(O)c1ccccc1O.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
The InChIKey is AKZIYCUMKWOFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2S2.C21H21S.C20H26I.2C18H15S.C11H16O2.C11H18O.C8H16O2.C7H4F2O3.C7H6O3/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;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*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;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-2-3-4-5-6-7-8(9)10;8-3-1-4(9)6(7(11)12)5(10)2-3;8-6-4-2-1-3-5(6)7(9)10/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;4-15H,1-3H3;7-14H,1-6H3;2*1-15H;7-9H,1-6H2,(H,12,13);8H,4-7H2,1-3H3;2-7H2,1H3,(H,9,10);1-2,10H,(H,11,12);1-4,8H,(H,9,10)/q5*+1;;;;;.
What are the key properties of adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium?
adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium has a molecular weight of 2438.11 g/mol, XLogP of 33.54, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylic acid;bis(4-tert-butylphenyl)iodanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;2,4-difluoro-6-hydroxybenzoic acid;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-hydroxybenzoic acid;octanoic acid;bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 157148557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).