butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)

C175H181F3NO21S9+ — CID 159840488

IUPACbutyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)
SMILESCC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC[N-]S(=O)(=O)C(F)(F)F.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(=O)O)c([O-])c1.O=C(O)c1ccccc1[O-].O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C24H25S.4C18H15S.C17H28O4.C10H16O4S.2C8H8O3.C7H6O3.C5H9F3NO2S/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;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-9-12(10,11)5(6,7)8/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;2-3,6-9,12-20H,1,4-5,10-11H2;4*1-15H;13-15H,2-12H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);2*2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10);2-4H2,1H3/q6*+1;;;;;;-1/p-4
InChIKeyNOPQECMPKYHKSW-UHFFFAOYSA-J
MW2979.96 g/mol
LogP40.54
Rot. Bonds35

About butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)

butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 159840488) has the molecular formula C175H181F3NO21S9+ and a molecular weight of 2979.96 g/mol. Its IUPAC name is butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Namebutyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID159840488
Molecular FormulaC175H181F3NO21S9+
Molecular Weight2979.96 g/mol
Exact Mass2977.06
IUPAC Namebutyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)
SMILESCC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC[N-]S(=O)(=O)C(F)(F)F.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(=O)O)c([O-])c1.O=C(O)c1ccccc1[O-].O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25O2S2.C24H25S.4C18H15S.C17H28O4.C10H16O4S.2C8H8O3.C7H6O3.C5H9F3NO2S/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;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-9-12(10,11)5(6,7)8/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;2-3,6-9,12-20H,1,4-5,10-11H2;4*1-15H;13-15H,2-12H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);2*2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10);2-4H2,1H3/q6*+1;;;;;;-1/p-4
InChIKeyNOPQECMPKYHKSW-UHFFFAOYSA-J
XLogP40.54
TPSA390.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002979.96
LogP ≤ 540.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium) (CID 159840488) is butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium) is CC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCC[N-]S(=O)(=O)C(F)(F)F.Cc1ccc(C(=O)O)c([O-])c1.Cc1ccc(C(=O)O)c([O-])c1.O=C(O)c1ccccc1[O-].O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)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 butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is NOPQECMPKYHKSW-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H25O2S2.C24H25S.4C18H15S.C17H28O4.C10H16O4S.2C8H8O3.C7H6O3.C5H9F3NO2S/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;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(17(19)21-15-10-6-3-7-11-15)12-16(18)20-14-8-4-2-5-9-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;2*1-5-2-3-6(8(10)11)7(9)4-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-9-12(10,11)5(6,7)8/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;2-3,6-9,12-20H,1,4-5,10-11H2;4*1-15H;13-15H,2-12H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14);2*2-4,9H,1H3,(H,10,11);1-4,8H,(H,9,10);2-4H2,1H3/q6*+1;;;;;;-1/p-4.
What are the key properties of butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium)?
butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2979.96 g/mol, XLogP of 40.54, 35 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trifluoromethylsulfonyl)azanide;bis(2-carboxy-5-methylphenolate);2-carboxyphenolate;(4-cyclohexylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;dicyclohexyl 2-methylbutanedioate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 159840488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).