sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride

C60H89Cl4N4NaO22S8 — CID 158319065

IUPACsodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
SMILESC=S1(=O)CCOCN1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.ClCc1ccccc1.N.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[Na+]
InChIInChI=1S/2C10H14O3S.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H7Cl.C4H9NO2S.C2H7NO3S.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;8-6-7-4-2-1-3-5-7;1-8(6)3-2-7-4-5-8;3-7(5,6)2-1-4;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);1-5H,6H2;1-4H2,(H,5,6);4H,1-2H2,(H2,3,5,6);;1H3;/q;;;;;;;;;;+1/p-1
InChIKeyJXAUTCPIAITZEJ-UHFFFAOYSA-M
MW1639.72 g/mol
LogP3.60
Rot. Bonds28

About sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride

sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride (PubChem CID 158319065) has the molecular formula C60H89Cl4N4NaO22S8 and a molecular weight of 1639.72 g/mol. Its IUPAC name is sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride.

Molecular Properties

Compound Namesodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
PubChem CID158319065
Molecular FormulaC60H89Cl4N4NaO22S8
Molecular Weight1639.72 g/mol
Exact Mass1636.24
IUPAC Namesodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
SMILESC=S1(=O)CCOCN1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.ClCc1ccccc1.N.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[Na+]
InChIInChI=1S/2C10H14O3S.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H7Cl.C4H9NO2S.C2H7NO3S.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;8-6-7-4-2-1-3-5-7;1-8(6)3-2-7-4-5-8;3-7(5,6)2-1-4;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);1-5H,6H2;1-4H2,(H,5,6);4H,1-2H2,(H2,3,5,6);;1H3;/q;;;;;;;;;;+1/p-1
InChIKeyJXAUTCPIAITZEJ-UHFFFAOYSA-M
XLogP3.60
TPSA436.72 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001639.72
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride with MolForge

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Related Compounds

Sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;bis(2-methylsulfonylethoxymethylbenzene);bis(2-phenylmethoxyethanesulfonate);2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 157197104
Sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;methane;4-methylidene-1,4,3-oxathiazinane 4-oxide;tris(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;bis(2-phenylmethoxyethanesulfonate);thionyl dichloride
CID 158432634
Sodium;azane;chloromethylbenzene;bis(2-hydroxyethanesulfonamide);methane;4-methylidene-1,4,3-oxathiazinane 4-oxide;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;bis(2-phenylmethoxyethanesulfonate);2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 158575605
Sodium;azane;2-hydroxyethanesulfonamide;methane;4-methylidene-1,4,3-oxathiazinane 4-oxide;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;bis(2-phenylmethoxyethanesulfonate);2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 158591616
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
Sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;methane;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;bis(2-phenylmethoxyethanesulfonate);2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 158824914
Sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;bis(2-phenylmethoxyethanesulfonate);2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 159177227
Sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;methane;4-methylidene-1,4-oxathiane 4-oxide;tetrakis(2-methylsulfonylethoxymethylbenzene);bis(2-phenylmethoxyethanesulfonate);thionyl dichloride
CID 159243353
Trisodium;azane;2-hydroxyethanesulfonate;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide
CID 159634684
Sodium;azane;methane;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride
CID 159797224
Disodium;azane;chloromethylbenzene;tetrakis(2-hydroxyethanesulfonamide);bis(2-methylsulfonylethanol);tetrakis(2-methylsulfonylethoxymethylbenzene);bis(1,4,3-oxathiazinane 4,4-dioxide);bis(2-phenylmethoxyethanesulfonamide);tetrakis(2-phenylmethoxyethanesulfonate);bis(2-phenylmethoxyethanesulfonyl chloride);bis(thionyl dichloride)
CID 161641742
CID 162132929
CID 162132929

Frequently Asked Questions

What is the IUPAC name of sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?
The IUPAC name of sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride (CID 158319065) is sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride.
What is the SMILES notation for sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?
The canonical SMILES for sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride is C=S1(=O)CCOCN1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.ClCc1ccccc1.N.NS(=O)(=O)CCO.NS(=O)(=O)CCOCc1ccccc1.O=S(=O)(Cl)CCOCc1ccccc1.O=S(=O)([O-])CCOCc1ccccc1.O=S(Cl)Cl.[Na+].
What is the InChIKey of sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?
The InChIKey is JXAUTCPIAITZEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C10H14O3S.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H7Cl.C4H9NO2S.C2H7NO3S.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;8-6-7-4-2-1-3-5-7;1-8(6)3-2-7-4-5-8;3-7(5,6)2-1-4;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);1-5H,6H2;1-4H2,(H,5,6);4H,1-2H2,(H2,3,5,6);;1H3;/q;;;;;;;;;;+1/p-1.
What are the key properties of sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride?
sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride has a molecular weight of 1639.72 g/mol, XLogP of 3.60, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;chloromethylbenzene;2-hydroxyethanesulfonamide;4-methylidene-1,4,3-oxathiazinane 4-oxide;bis(2-methylsulfonylethoxymethylbenzene);2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;thionyl dichloride is sourced from PubChem (CID 158319065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).