2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)

C164H125F16I9O23S9 — CID 165015651

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium) (PubChem CID 165015651) has the molecular formula C164H125F16I9O23S9 and a molecular weight of 4198.49 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)
• PubChem CID: 165015651
• Molecular Formula: C164H125F16I9O23S9
• Molecular Weight: 4198.49 g/mol
• Exact Mass: 4195.72
• IUPAC Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)
• SMILES: FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(O)c1cc(I)cc(I)c1[O-].O=C(O)c1ccccc1[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cccc(I)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1cc(I)cc(I)c1I.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C19H14F3S.3C18H15S.C13H20O5S.C10H6F5IO5S.C9H5F2I3O5S.C7H3I3O2.C7H4I2O3.C7H6O3/c3*20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-2-1-3-6(16)4-5;10-9(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14;2*8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10/h3*1-14H;3*1-15H;9-11H,1-8H2,(H,15,16,17);1-4,8H,(H,18,19,20);1-2H,3H2,(H,16,17,18);1-2H,(H,11,12);1-2,10H,(H,11,12);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6
• InChIKey: KJLRFBWOJCWFSA-UHFFFAOYSA-H
• XLogP: 42.34
• TPSA: 411.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4198.49
LogP ≤ 5	42.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium) (CID 165015651) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium) is FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(O)c1cc(I)cc(I)c1[O-].O=C(O)c1ccccc1[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cccc(I)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])c1cc(I)cc(I)c1I.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)?

The InChIKey is KJLRFBWOJCWFSA-UHFFFAOYSA-H. The full InChI is InChI=1S/3C19H14F3S.3C18H15S.C13H20O5S.C10H6F5IO5S.C9H5F2I3O5S.C7H3I3O2.C7H4I2O3.C7H6O3/c3*20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-2-1-3-6(16)4-5;10-9(11,20(16,17)18)3-19-8(15)5-1-4(12)2-6(13)7(5)14;2*8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10/h3*1-14H;3*1-15H;9-11H,1-8H2,(H,15,16,17);1-4,8H,(H,18,19,20);1-2H,3H2,(H,16,17,18);1-2H,(H,11,12);1-2,10H,(H,11,12);1-4,8H,(H,9,10)/q6*+1;;;;;;/p-6.

What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium) has a molecular weight of 4198.49 g/mol, XLogP of 42.34, 33 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;1,1-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonate;tris(diphenyl-[3-(trifluoromethyl)phenyl]sulfanium);1,1,3,3,3-pentafluoro-2-(3-iodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;tris(triphenylsulfanium) is sourced from PubChem (CID 165015651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).