[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium

C123H119O15S5+5 — CID 160521492

IUPAC[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S.C30H29O5S.C22H20O3S.C20H18OS.C19H17OS/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(31)34-28-20-15-24-25(16-20)30(32)35-29(24)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;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h3-14,22-24,28,31H,15-19H2,1-2H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14H,15H2,1-2H3;3-14H,1-2H3;2-15H,1H3/q2*+1;;;+1/p+2
InChIKeyQUIGNDGWDLMHOE-UHFFFAOYSA-P
MW1997.62 g/mol
LogP26.08
Rot. Bonds27

About [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium

[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium (PubChem CID 160521492) has the molecular formula C123H119O15S5+5 and a molecular weight of 1997.62 g/mol. Its IUPAC name is [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
PubChem CID160521492
Molecular FormulaC123H119O15S5+5
Molecular Weight1997.62 g/mol
Exact Mass1995.71
IUPAC Name[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C32H33O5S.C30H29O5S.C22H20O3S.C20H18OS.C19H17OS/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(31)34-28-20-15-24-25(16-20)30(32)35-29(24)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;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h3-14,22-24,28,31H,15-19H2,1-2H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14H,15H2,1-2H3;3-14H,1-2H3;2-15H,1H3/q2*+1;;;+1/p+2
InChIKeyQUIGNDGWDLMHOE-UHFFFAOYSA-P
XLogP26.08
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.62
LogP ≤ 526.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-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-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The IUPAC name of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium (CID 160521492) is [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The canonical SMILES for [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C(=O)OC1C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
The InChIKey is QUIGNDGWDLMHOE-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H33O5S.C30H29O5S.C22H20O3S.C20H18OS.C19H17OS/c1-20-13-27(38(25-9-5-3-6-10-25)26-11-7-4-8-12-26)14-21(2)30(20)35-19-29(33)37-31-23-15-22-16-24(18-23)32(34)36-28(31)17-22;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(31)34-28-20-15-24-25(16-20)30(32)35-29(24)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;1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h3-14,22-24,28,31H,15-19H2,1-2H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;3-14H,15H2,1-2H3;3-14H,1-2H3;2-15H,1H3/q2*+1;;;+1/p+2.
What are the key properties of [4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium?
[4-(carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium has a molecular weight of 1997.62 g/mol, XLogP of 26.08, 27 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 160521492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).