2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate

C174H201F6NO23S9 — CID 159361835

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCOCCN(CCOCOC)CCOCOC.Cc1ccc(C)c(S(=O)(=O)[O-])c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H21S.C18H13OS.3C18H15S.C16H24O2.C15H18F6O5S.2C15H24O3S.C12H27NO6.C8H10O3S/c1-17(2)18-13-15-21(16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;2*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-17H,1-2H3;1-13H;3*1-15H;7-11H,1-6H3,(H,17,18);8-10H,1-7H2,(H,23,24,25);2*7-11H,1-6H3,(H,16,17,18);4-12H2,1-3H3;3-5H,1-2H3,(H,9,10,11)/q5*+1;;;;;;/p-5
InChIKeyLIQGSAHJKRWXEB-UHFFFAOYSA-I
MW3077.10 g/mol
LogP40.99
Rot. Bonds46

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate (PubChem CID 159361835) has the molecular formula C174H201F6NO23S9 and a molecular weight of 3077.10 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate
PubChem CID159361835
Molecular FormulaC174H201F6NO23S9
Molecular Weight3077.10 g/mol
Exact Mass3074.20
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCOCCN(CCOCOC)CCOCOC.Cc1ccc(C)c(S(=O)(=O)[O-])c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H21S.C18H13OS.3C18H15S.C16H24O2.C15H18F6O5S.2C15H24O3S.C12H27NO6.C8H10O3S/c1-17(2)18-13-15-21(16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;2*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-17H,1-2H3;1-13H;3*1-15H;7-11H,1-6H3,(H,17,18);8-10H,1-7H2,(H,23,24,25);2*7-11H,1-6H3,(H,16,17,18);4-12H2,1-3H3;3-5H,1-2H3,(H,9,10,11)/q5*+1;;;;;;/p-5
InChIKeyLIQGSAHJKRWXEB-UHFFFAOYSA-I
XLogP40.99
TPSA363.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003077.10
LogP ≤ 540.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate with MolForge

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Related Compounds

CID 157550170
CID 157550170
CID 157557149
CID 157557149
CID 160135038
CID 160135038

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate (CID 159361835) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate is CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COCOCCN(CCOCOC)CCOCOC.Cc1ccc(C)c(S(=O)(=O)[O-])c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is LIQGSAHJKRWXEB-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H21S.C18H13OS.3C18H15S.C16H24O2.C15H18F6O5S.2C15H24O3S.C12H27NO6.C8H10O3S/c1-17(2)18-13-15-21(16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;2*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-14-10-17-7-4-13(5-8-18-11-15-2)6-9-19-12-16-3;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-17H,1-2H3;1-13H;3*1-15H;7-11H,1-6H3,(H,17,18);8-10H,1-7H2,(H,23,24,25);2*7-11H,1-6H3,(H,16,17,18);4-12H2,1-3H3;3-5H,1-2H3,(H,9,10,11)/q5*+1;;;;;;/p-5.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 3077.10 g/mol, XLogP of 40.99, 46 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2,5-dimethylbenzenesulfonate;diphenyl-(4-propan-2-ylphenyl)sulfanium;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate);2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 159361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).