trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide

C77H128Cl3N4Na3O33S10 — CID 158764743

About trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide

trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide (PubChem CID 158764743) has the molecular formula C77H128Cl3N4Na3O33S10 and a molecular weight of 2133.87 g/mol. Its IUPAC name is trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide
• PubChem CID: 158764743
• Molecular Formula: C77H128Cl3N4Na3O33S10
• Molecular Weight: 2133.87 g/mol
• Exact Mass: 2130.44
• IUPAC Name: trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide
• SMILES: C.C.C.CCCOCc1ccccc1.CS(=O)(=O)CCO.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCO.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.O=S1(=O)CCOCN1.OCc1ccccc1.[Na+].[Na+].[Na+].[OH-]
• InChI: InChI=1S/2C10H14O3S.C10H14O.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H8O.C3H7NO3S.C3H8O3S.C2H7NO3S.C2H6O4S.3CH4.Cl2OS.H3N.3Na.H2O/c2*1-14(11,12)8-7-13-9-10-5-3-2-4-6-10;1-2-8-11-9-10-6-4-3-5-7-10;3*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;5-8(6)2-1-7-3-4-8;1-7(5,6)3-2-4;3-7(5,6)2-1-4;3-1-2-7(4,5)6;;;;1-4(2)3;;;;;/h2*2-6H,7-9H2,1H3;3-7H,2,8-9H2,1H3;1-5H,6-8H2;1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);1-5,8H,6H2;4H,1-3H2;4H,2-3H2,1H3;4H,1-2H2,(H2,3,5,6);3H,1-2H2,(H,4,5,6);3*1H4;;1H3;;;;1H2/q;;;;;;;;;;;;;;;;3*+1;/p-3
• InChIKey: DODBRXPYXRPYLZ-UHFFFAOYSA-K
• XLogP: -2.04
• TPSA: 645.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.87
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide?

The IUPAC name of trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide (CID 158764743) is trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide.

What is the SMILES notation for trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide?

The canonical SMILES for trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide is C.C.C.CCCOCc1ccccc1.CS(=O)(=O)CCO.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCO.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.O=S1(=O)CCOCN1.OCc1ccccc1.[Na+].[Na+].[Na+].[OH-].

What is the InChIKey of trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide?

The InChIKey is DODBRXPYXRPYLZ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H14O3S.C10H14O.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H8O.C3H7NO3S.C3H8O3S.C2H7NO3S.C2H6O4S.3CH4.Cl2OS.H3N.3Na.H2O/c2*1-14(11,12)8-7-13-9-10-5-3-2-4-6-10;1-2-8-11-9-10-6-4-3-5-7-10;3*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;5-8(6)2-1-7-3-4-8;1-7(5,6)3-2-4;3-7(5,6)2-1-4;3-1-2-7(4,5)6;;;;1-4(2)3;;;;;/h2*2-6H,7-9H2,1H3;3-7H,2,8-9H2,1H3;1-5H,6-8H2;1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);1-5,8H,6H2;4H,1-3H2;4H,2-3H2,1H3;4H,1-2H2,(H2,3,5,6);3H,1-2H2,(H,4,5,6);3*1H4;;1H3;;;;1H2/q;;;;;;;;;;;;;;;;3*+1;/p-3.

What are the key properties of trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide?

trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide has a molecular weight of 2133.87 g/mol, XLogP of -2.04, 36 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide is sourced from PubChem (CID 158764743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).