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

C61H77NaO19S4 — CID 159010672

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

sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate (PubChem CID 159010672) has the molecular formula C61H77NaO19S4 and a molecular weight of 1265.53 g/mol. Its IUPAC name is sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate.

Molecular Properties

• Compound Name: sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate
• PubChem CID: 159010672
• Molecular Formula: C61H77NaO19S4
• Molecular Weight: 1265.53 g/mol
• Exact Mass: 1264.38
• IUPAC Name: sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate
• SMILES: C.COCCOCCO.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOS(=O)(=O)c1ccc(C)cc1.COCCOCCOc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc([O-])cc12.[Na+]
• InChI: InChI=1S/C18H18O4S.C13H8O2S.2C12H18O5S.C5H12O3.CH4.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;1-7-4-5-8-3-2-6;;/h2-7,12H,8-11H2,1H3;1-7,14H;2*3-6H,7-10H2,1-2H3;6H,2-5H2,1H3;1H4;/q;;;;;;+1/p-1
• InChIKey: JSLFAIPNYJQPTP-UHFFFAOYSA-M
• XLogP: 5.95
• TPSA: 247.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate?

The IUPAC name of sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate (CID 159010672) is sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate.

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

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

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

The InChIKey is JSLFAIPNYJQPTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O4S.C13H8O2S.2C12H18O5S.C5H12O3.CH4.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;1-7-4-5-8-3-2-6;;/h2-7,12H,8-11H2,1H3;1-7,14H;2*3-6H,7-10H2,1-2H3;6H,2-5H2,1H3;1H4;/q;;;;;;+1/p-1.

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

sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate has a molecular weight of 1265.53 g/mol, XLogP of 5.95, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;2-(2-methoxyethoxy)ethanol;2-[2-(2-methoxyethoxy)ethoxy]thioxanthen-9-one;bis(2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate);9-oxothioxanthen-2-olate is sourced from PubChem (CID 159010672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).