[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate

C169H158F9I13O31S7 — CID 159572231

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate

[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate (PubChem CID 159572231) has the molecular formula C169H158F9I13O31S7 and a molecular weight of 4730.29 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate
• PubChem CID: 159572231
• Molecular Formula: C169H158F9I13O31S7
• Molecular Weight: 4730.29 g/mol
• Exact Mass: 4727.63
• IUPAC Name: [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate
• SMILES: C.C.C.C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)c1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C30H31O3S.2C21H20F3I3O7S.C21H12F3I3O7S.C20H26I.2C18H13S.C16H11I3O7S.4CH4/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27;2*22-21(23,24)15(8-35(30,31)32)33-17(28)19-4-10-1-11(5-19)7-20(6-10,9-19)18(29)34-16-13(26)2-12(25)3-14(16)27;22-21(23,24)17(9-35(30,31)32)33-19(28)13-5-1-4-12-11(13)3-2-6-14(12)20(29)34-18-15(26)7-10(25)8-16(18)27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;;;;/h1-14,22-24H,15-21H2;2*2-3,10-11,15H,1,4-9H2,(H,30,31,32);1-8,17H,9H2,(H,30,31,32);7-14H,1-6H3;2*1-13H;1-4,7-8H,5-6H2,(H,22,23,24);4*1H4/q+1;;;;3*+1;;;;;/p-4
• InChIKey: MHYSSGDWFLLGOD-UHFFFAOYSA-J
• XLogP: 42.04
• TPSA: 474.73 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4730.29
LogP ≤ 5	42.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate?

The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate (CID 159572231) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate.

What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate?

The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate is C.C.C.C.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)c1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate?

The InChIKey is MHYSSGDWFLLGOD-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H31O3S.2C21H20F3I3O7S.C21H12F3I3O7S.C20H26I.2C18H13S.C16H11I3O7S.4CH4/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27;2*22-21(23,24)15(8-35(30,31)32)33-17(28)19-4-10-1-11(5-19)7-20(6-10,9-19)18(29)34-16-13(26)2-12(25)3-14(16)27;22-21(23,24)17(9-35(30,31)32)33-19(28)13-5-1-4-12-11(13)3-2-6-14(12)20(29)34-18-15(26)7-10(25)8-16(18)27;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;;;;/h1-14,22-24H,15-21H2;2*2-3,10-11,15H,1,4-9H2,(H,30,31,32);1-8,17H,9H2,(H,30,31,32);7-14H,1-6H3;2*1-13H;1-4,7-8H,5-6H2,(H,22,23,24);4*1H4/q+1;;;;3*+1;;;;;/p-4.

What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate?

[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate has a molecular weight of 4730.29 g/mol, XLogP of 42.04, 35 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate is sourced from PubChem (CID 159572231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).