bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C111H126O23S4+4 — CID 161085613

About bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 161085613) has the molecular formula C111H126O23S4+4 and a molecular weight of 1956.47 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• PubChem CID: 161085613
• Molecular Formula: C111H126O23S4+4
• Molecular Weight: 1956.47 g/mol
• Exact Mass: 1954.76
• IUPAC Name: bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(CC(C)(C)OOCC=O)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.CC(C)COC(=O)Oc1ccc([S+](c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(CO)cc2)cc1.COc1ccc([S+](c2ccc(CO)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H45O9S.C33H39O9S.C21H21O3S.C21H21O2S/c1-34(2,3)43-32(38)24-40-27-11-17-30(18-12-27)46(29-15-9-26(10-16-29)23-36(7,8)45-42-22-21-37)31-19-13-28(14-20-31)41-25-33(39)44-35(4,5)6;1-22(2)21-37-29(34)38-23-9-15-26(16-10-23)43(27-17-11-24(12-18-27)39-30(35)41-32(3,4)5)28-19-13-25(14-20-28)40-31(36)42-33(6,7)8;1-23-17-5-11-20(12-6-17)25(19-9-3-16(15-22)4-10-19)21-13-7-18(24-2)8-14-21;1-16-3-9-19(10-4-16)24(20-11-5-17(15-22)6-12-20)21-13-7-18(23-2)8-14-21/h9-21H,22-25H2,1-8H3;9-20,22H,21H2,1-8H3;3-14,22H,15H2,1-2H3;3-14,22H,15H2,1-2H3/q4*+1
• InChIKey: UGLVIDRSTMOGML-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 281.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.47
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 161085613) is bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(CC(C)(C)OOCC=O)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.CC(C)COC(=O)Oc1ccc([S+](c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(CO)cc2)cc1.COc1ccc([S+](c2ccc(CO)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The InChIKey is UGLVIDRSTMOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45O9S.C33H39O9S.C21H21O3S.C21H21O2S/c1-34(2,3)43-32(38)24-40-27-11-17-30(18-12-27)46(29-15-9-26(10-16-29)23-36(7,8)45-42-22-21-37)31-19-13-28(14-20-31)41-25-33(39)44-35(4,5)6;1-22(2)21-37-29(34)38-23-9-15-26(16-10-23)43(27-17-11-24(12-18-27)39-30(35)41-32(3,4)5)28-19-13-25(14-20-28)40-31(36)42-33(6,7)8;1-23-17-5-11-20(12-6-17)25(19-9-3-16(15-22)4-10-19)21-13-7-18(24-2)8-14-21;1-16-3-9-19(10-4-16)24(20-11-5-17(15-22)6-12-20)21-13-7-18(23-2)8-14-21/h9-21H,22-25H2,1-8H3;9-20,22H,21H2,1-8H3;3-14,22H,15H2,1-2H3;3-14,22H,15H2,1-2H3/q4*+1.

What are the key properties of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 1956.47 g/mol, XLogP of 24.16, 34 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-methylpropoxycarbonyloxy)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[2-methyl-2-(2-oxoethylperoxy)propyl]phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 161085613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).