disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate

C60H62Na2O20S4 — CID 159453985

About disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate

disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate (PubChem CID 159453985) has the molecular formula C60H62Na2O20S4 and a molecular weight of 1277.38 g/mol. Its IUPAC name is disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
• PubChem CID: 159453985
• Molecular Formula: C60H62Na2O20S4
• Molecular Weight: 1277.38 g/mol
• Exact Mass: 1276.25
• IUPAC Name: disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate
• SMILES: O=C([O-])CC(O)COc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc(OCC(O)CS(=O)(=O)[O-])cc12.O=c1c2ccccc2sc2ccc(OCCOCCOCCOCCOCCOCCOCCO)cc12.[Na+].[Na+]
• InChI: InChI=1S/C27H36O9S.C17H14O5S.C16H14O6S2.2Na/c28-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-22-5-6-26-24(21-22)27(29)23-3-1-2-4-25(23)37-26;18-10(7-16(19)20)9-22-11-5-6-15-13(8-11)17(21)12-3-1-2-4-14(12)23-15;17-10(9-24(19,20)21)8-22-11-5-6-15-13(7-11)16(18)12-3-1-2-4-14(12)23-15;;/h1-6,21,28H,7-20H2;1-6,8,10,18H,7,9H2,(H,19,20);1-7,10,17H,8-9H2,(H,19,20,21);;/q;;;2*+1/p-2
• InChIKey: LTSQIXABLHAEKL-UHFFFAOYSA-L
• XLogP: -0.11
• TPSA: 292.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.38
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?

The IUPAC name of disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate (CID 159453985) is disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate.

What is the SMILES notation for disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?

The canonical SMILES for disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate is O=C([O-])CC(O)COc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccc(OCC(O)CS(=O)(=O)[O-])cc12.O=c1c2ccccc2sc2ccc(OCCOCCOCCOCCOCCOCCOCCO)cc12.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?

The InChIKey is LTSQIXABLHAEKL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H36O9S.C17H14O5S.C16H14O6S2.2Na/c28-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-22-5-6-26-24(21-22)27(29)23-3-1-2-4-25(23)37-26;18-10(7-16(19)20)9-22-11-5-6-15-13(8-11)17(21)12-3-1-2-4-14(12)23-15;17-10(9-24(19,20)21)8-22-11-5-6-15-13(7-11)16(18)12-3-1-2-4-14(12)23-15;;/h1-6,21,28H,7-20H2;1-6,8,10,18H,7,9H2,(H,19,20);1-7,10,17H,8-9H2,(H,19,20,21);;/q;;;2*+1/p-2.

What are the key properties of disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate?

disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate has a molecular weight of 1277.38 g/mol, XLogP of -0.11, 31 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one;3-hydroxy-4-(9-oxothioxanthen-2-yl)oxybutanoate;2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropane-1-sulfonate is sourced from PubChem (CID 159453985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).