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

C72H113Cl3N3Na3O27S8 — CID 159634684

IUPACtrisodium;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
SMILESC.C.C.CCCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.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-]
InChIInChI=1S/2C10H14O3S.C10H14O.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H8O.C3H7NO3S.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;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;3H,1-2H2,(H,4,5,6);3*1H4;;1H3;;;;1H2/q;;;;;;;;;;;;;;3*+1;/p-3
InChIKeyYSNMIDZISXYJBS-UHFFFAOYSA-K
MW1884.56 g/mol
LogP0.67
Rot. Bonds32

About 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

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 (PubChem CID 159634684) has the molecular formula C72H113Cl3N3Na3O27S8 and a molecular weight of 1884.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;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
PubChem CID159634684
Molecular FormulaC72H113Cl3N3Na3O27S8
Molecular Weight1884.56 g/mol
Exact Mass1881.41
IUPAC Nametrisodium;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
SMILESC.C.C.CCCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.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-]
InChIInChI=1S/2C10H14O3S.C10H14O.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H8O.C3H7NO3S.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;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;3H,1-2H2,(H,4,5,6);3*1H4;;1H3;;;;1H2/q;;;;;;;;;;;;;;3*+1;/p-3
InChIKeyYSNMIDZISXYJBS-UHFFFAOYSA-K
XLogP0.67
TPSA510.29 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001884.56
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.CCCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.CS(=O)(=O)CCOCc1ccccc1.N.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-hydroxyethanesulfonate;methane;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 YSNMIDZISXYJBS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H14O3S.C10H14O.C9H11ClO3S.C9H13NO3S.C9H12O4S.C7H8O.C3H7NO3S.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;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;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-hydroxyethanesulfonate;methane;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-hydroxyethanesulfonate;methane;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 1884.56 g/mol, XLogP of 0.67, 32 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159634684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).