bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

C191H235F15NO29S7- — CID 162016716

IUPACbis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
SMILESCC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC.O=C(OCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.2C22H23S.2C18H15S.C16H36N.2C15H19F3O4.2C9H13F3O4.C9H16O5S.C8H14O5S.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;9-8(7-3-1-2-4-7)13-5-6-14(10,11)12;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;2*4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;2*8-10H,2-7H2,1H3,(H,19,20);2*1-4H3,(H,13,14);8H,1-7H2,(H,11,12,13);7H,1-6H2,(H,10,11,12);10H,1H3,(H,8,9)/q6*+1;;;;;;;/p-7
InChIKeyYUEYDKSUCNBTSN-UHFFFAOYSA-G
MW3518.40 g/mol
LogP39.00
Rot. Bonds46

About bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)

bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (PubChem CID 162016716) has the molecular formula C191H235F15NO29S7- and a molecular weight of 3518.40 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
PubChem CID162016716
Molecular FormulaC191H235F15NO29S7-
Molecular Weight3518.40 g/mol
Exact Mass3515.48
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)
SMILESCC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC.O=C(OCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.2C22H23S.2C18H15S.C16H36N.2C15H19F3O4.2C9H13F3O4.C9H16O5S.C8H14O5S.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;9-8(7-3-1-2-4-7)13-5-6-14(10,11)12;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;2*4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;2*8-10H,2-7H2,1H3,(H,19,20);2*1-4H3,(H,13,14);8H,1-7H2,(H,11,12,13);7H,1-6H2,(H,10,11,12);10H,1H3,(H,8,9)/q6*+1;;;;;;;/p-7
InChIKeyYUEYDKSUCNBTSN-UHFFFAOYSA-G
XLogP39.00
TPSA493.08 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003518.40
LogP ≤ 539.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) (CID 162016716) is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium).
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is CC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)C(=O)OC(C)(C(=O)[O-])C(F)(F)F.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC.O=C(OCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
The InChIKey is YUEYDKSUCNBTSN-UHFFFAOYSA-G. The full InChI is InChI=1S/C26H31S.2C22H23S.2C18H15S.C16H36N.2C15H19F3O4.2C9H13F3O4.C9H16O5S.C8H14O5S.C4H5F3O3/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-7(2,3)6(15)16-8(4,5(13)14)9(10,11)12;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;9-8(7-3-1-2-4-7)13-5-6-14(10,11)12;1-3(10,2(8)9)4(5,6)7/h7-19H,1-6H3;2*4-17H,1-3H3;2*1-15H;5-16H2,1-4H3;2*8-10H,2-7H2,1H3,(H,19,20);2*1-4H3,(H,13,14);8H,1-7H2,(H,11,12,13);7H,1-6H2,(H,10,11,12);10H,1H3,(H,8,9)/q6*+1;;;;;;;/p-7.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium)?
bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) has a molecular weight of 3518.40 g/mol, XLogP of 39.00, 46 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate);bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)ethanesulfonate;2-(cyclopentanecarbonyloxy)ethanesulfonate;bis(2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate);tetrabutylazanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 162016716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).