[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium

C109H106O18S4+4 — CID 157073521

IUPAC[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1CCOC1=O
InChIInChI=1S/C32H33O4S.C29H27O6S.C26H25O5S.C22H20O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)25(18)30-17-24(27)31-23-13-14-29-26(23)28;1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-25H,15-20H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-12,15-16,23H,13-14,17H2,1-2H3;3-14H,15H2,1-2H3/q3*+1;/p+1
InChIKeyACRXVCXRFWCKKZ-UHFFFAOYSA-O
MW1832.30 g/mol
LogP20.37
Rot. Bonds27

About [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium

[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium (PubChem CID 157073521) has the molecular formula C109H106O18S4+4 and a molecular weight of 1832.30 g/mol. Its IUPAC name is [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium
PubChem CID157073521
Molecular FormulaC109H106O18S4+4
Molecular Weight1832.30 g/mol
Exact Mass1830.62
IUPAC Name[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1CCOC1=O
InChIInChI=1S/C32H33O4S.C29H27O6S.C26H25O5S.C22H20O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)25(18)30-17-24(27)31-23-13-14-29-26(23)28;1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-25H,15-20H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-12,15-16,23H,13-14,17H2,1-2H3;3-14H,15H2,1-2H3/q3*+1;/p+1
InChIKeyACRXVCXRFWCKKZ-UHFFFAOYSA-O
XLogP20.37
TPSA232.02 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.30
LogP ≤ 520.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium (CID 157073521) is [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3O2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1CCOC1=O.
What is the InChIKey of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium?
The InChIKey is ACRXVCXRFWCKKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33O4S.C29H27O6S.C26H25O5S.C22H20O3S/c1-21-13-28(37(26-9-5-3-6-10-26)27-11-7-4-8-12-27)14-22(2)31(21)35-20-29(33)36-32-17-23-15-24(18-32)30(34)25(16-23)19-32;1-17-13-21(36(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)25(17)32-16-24(30)34-27-23-15-22-26(33-23)28(27)35-29(22)31;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)25(18)30-17-24(27)31-23-13-14-29-26(23)28;1-16-13-20(14-17(2)22(16)25-15-21(23)24)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,23-25H,15-20H2,1-2H3;3-14,22-23,26-28H,15-16H2,1-2H3;3-12,15-16,23H,13-14,17H2,1-2H3;3-14H,15H2,1-2H3/q3*+1;/p+1.
What are the key properties of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium?
[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium has a molecular weight of 1832.30 g/mol, XLogP of 20.37, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157073521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).