sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride

C53H85Cl3N3NaO20S7 — CID 159797224

About sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride

sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride (PubChem CID 159797224) has the molecular formula C53H85Cl3N3NaO20S7 and a molecular weight of 1438.08 g/mol. Its IUPAC name is sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride.

Molecular Properties

• Compound Name: sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
• PubChem CID: 159797224
• Molecular Formula: C53H85Cl3N3NaO20S7
• Molecular Weight: 1438.08 g/mol
• Exact Mass: 1435.27
• IUPAC Name: sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
• SMILES: C.C.C.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.O=S1(=O)CCOCN1.[Na+]
• InChI: InChI=1S/2C10H14O3S.C9H11ClO3S.C9H13NO3S.C9H12O4S.C3H7NO3S.3CH4.Cl2OS.H3N.Na/c2*1-14(11,12)8-7-13-9-10-5-3-2-4-6-10;3*10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;5-8(6)2-1-7-3-4-8;;;;1-4(2)3;;/h2*2-6H,7-9H2,1H3;1-5H,6-8H2;1-5H,6-8H2,(H2,10,11,12);1-5H,6-8H2,(H,10,11,12);4H,1-3H2;3*1H4;;1H3;/q;;;;;;;;;;;+1/p-1
• InChIKey: UTJWCOWDGLAGRN-UHFFFAOYSA-M
• XLogP: 4.52
• TPSA: 373.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.08
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?

The IUPAC name of sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride (CID 159797224) is sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride.

What is the SMILES notation for sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?

The canonical SMILES for sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride is C.C.C.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.O=S1(=O)CCOCN1.[Na+].

What is the InChIKey of sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?

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

What are the key properties of sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?

sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride has a molecular weight of 1438.08 g/mol, XLogP of 4.52, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride is sourced from PubChem (CID 159797224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).