(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

C125H103F15I3O15S5+5 — CID 165097473

IUPAC(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)c(C(=O)OCC(F)(F)F)c1.COC(=O)c1cc(C(C)=O)ccc1[S+](c1ccccc1)c1ccccc1.COc1ccc([S+](c2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(C(=O)C2CCCCC2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C28H26F3O3S.C27H17F3I3O3S.C25H24F3O2S.C23H17F6O4S.C22H19O3S/c29-28(30,31)19-34-27(33)24-18-21(26(32)20-10-4-1-5-11-20)16-17-25(24)35(22-12-6-2-7-13-22)23-14-8-3-9-15-23;28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33;1-24(2,3)18-14-15-22(21(16-18)23(29)30-17-25(26,27)28)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-31-15-6-10-17(11-7-15)34(18-12-8-16(9-13-18)33-23(27,28)29)20-5-3-2-4-19(20)21(30)32-14-22(24,25)26;1-16(23)17-13-14-21(20(15-17)22(24)25-2)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-3,6-9,12-18,20H,1,4-5,10-11,19H2;1-15H,16H2;4-16H,17H2,1-3H3;2-13H,14H2,1H3;3-15H,1-2H3/q5*+1
InChIKeyXTCOCOBAUIABGY-UHFFFAOYSA-N
MW2671.20 g/mol
LogP34.35
Rot. Bonds31

About (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (PubChem CID 165097473) has the molecular formula C125H103F15I3O15S5+5 and a molecular weight of 2671.20 g/mol. Its IUPAC name is (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
PubChem CID165097473
Molecular FormulaC125H103F15I3O15S5+5
Molecular Weight2671.20 g/mol
Exact Mass2669.28
IUPAC Name(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)c(C(=O)OCC(F)(F)F)c1.COC(=O)c1cc(C(C)=O)ccc1[S+](c1ccccc1)c1ccccc1.COc1ccc([S+](c2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(C(=O)C2CCCCC2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C28H26F3O3S.C27H17F3I3O3S.C25H24F3O2S.C23H17F6O4S.C22H19O3S/c29-28(30,31)19-34-27(33)24-18-21(26(32)20-10-4-1-5-11-20)16-17-25(24)35(22-12-6-2-7-13-22)23-14-8-3-9-15-23;28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33;1-24(2,3)18-14-15-22(21(16-18)23(29)30-17-25(26,27)28)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-31-15-6-10-17(11-7-15)34(18-12-8-16(9-13-18)33-23(27,28)29)20-5-3-2-4-19(20)21(30)32-14-22(24,25)26;1-16(23)17-13-14-21(20(15-17)22(24)25-2)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-3,6-9,12-18,20H,1,4-5,10-11,19H2;1-15H,16H2;4-16H,17H2,1-3H3;2-13H,14H2,1H3;3-15H,1-2H3/q5*+1
InChIKeyXTCOCOBAUIABGY-UHFFFAOYSA-N
XLogP34.35
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002671.20
LogP ≤ 534.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The IUPAC name of (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (CID 165097473) is (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.
What is the SMILES notation for (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The canonical SMILES for (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)c(C(=O)OCC(F)(F)F)c1.COC(=O)c1cc(C(C)=O)ccc1[S+](c1ccccc1)c1ccccc1.COc1ccc([S+](c2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(C(=O)C2CCCCC2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1.
What is the InChIKey of (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The InChIKey is XTCOCOBAUIABGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3O3S.C27H17F3I3O3S.C25H24F3O2S.C23H17F6O4S.C22H19O3S/c29-28(30,31)19-34-27(33)24-18-21(26(32)20-10-4-1-5-11-20)16-17-25(24)35(22-12-6-2-7-13-22)23-14-8-3-9-15-23;28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33;1-24(2,3)18-14-15-22(21(16-18)23(29)30-17-25(26,27)28)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-31-15-6-10-17(11-7-15)34(18-12-8-16(9-13-18)33-23(27,28)29)20-5-3-2-4-19(20)21(30)32-14-22(24,25)26;1-16(23)17-13-14-21(20(15-17)22(24)25-2)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-3,6-9,12-18,20H,1,4-5,10-11,19H2;1-15H,16H2;4-16H,17H2,1-3H3;2-13H,14H2,1H3;3-15H,1-2H3/q5*+1.
What are the key properties of (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium has a molecular weight of 2671.20 g/mol, XLogP of 34.35, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is sourced from PubChem (CID 165097473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).