sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate

C68H83NaO21S5 — CID 159520245

About sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate

sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate (PubChem CID 159520245) has the molecular formula C68H83NaO21S5 and a molecular weight of 1419.72 g/mol. Its IUPAC name is sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate.

Molecular Properties

• Compound Name: sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate
• PubChem CID: 159520245
• Molecular Formula: C68H83NaO21S5
• Molecular Weight: 1419.72 g/mol
• Exact Mass: 1418.39
• IUPAC Name: sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate
• SMILES: COCCOCCO.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOc1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc(S(C)(=O)=O)cc1.O=c1c2ccccc2sc2ccc([O-])cc12.[Na+]
• InChI: InChI=1S/C18H18O4S.C13H8O2S.2C12H18O5S.C8H10O2S.C5H12O3.Na/c1-20-8-9-21-10-11-22-13-6-7-17-15(12-13)18(19)14-4-2-3-5-16(14)23-17;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;2*1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;1-7-3-5-8(6-4-7)11(2,9)10;1-7-4-5-8-3-2-6;/h2-7,12H,8-11H2,1H3;1-7,14H;2*3-6H,7-10H2,1-2H3;3-6H,1-2H3;6H,2-5H2,1H3;/q;;;;;;+1/p-1
• InChIKey: MBSIBSTYNWRUPR-UHFFFAOYSA-M
• XLogP: 6.72
• TPSA: 281.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate?

The IUPAC name of sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate (CID 159520245) is sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate.

What is the SMILES notation for sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate?

The canonical SMILES for sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate is COCCOCCO.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOc1ccc2sc3ccccc3c(=O)c2c1.Cc1ccc(S(C)(=O)=O)cc1.O=c1c2ccccc2sc2ccc([O-])cc12.[Na+].

What is the InChIKey of sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate?

The InChIKey is MBSIBSTYNWRUPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O4S.C13H8O2S.2C12H18O5S.C8H10O2S.C5H12O3.Na/c1-20-8-9-21-10-11-22-13-6-7-17-15(12-13)18(19)14-4-2-3-5-16(14)23-17;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;2*1-11-3-5-12(6-4-11)18(13,14)17-10-9-16-8-7-15-2;1-7-3-5-8(6-4-7)11(2,9)10;1-7-4-5-8-3-2-6;/h2-7,12H,8-11H2,1H3;1-7,14H;2*3-6H,7-10H2,1-2H3;3-6H,1-2H3;6H,2-5H2,1H3;/q;;;;;;+1/p-1.

What are the key properties of sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate?

sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate has a molecular weight of 1419.72 g/mol, XLogP of 6.72, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);1-methyl-4-methylsulfonylbenzene;9-oxothioxanthen-2-olate is sourced from PubChem (CID 159520245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).