pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)

C72H141Na5O30S5 — CID 161040980

IUPACpentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)
SMILESC.CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCCC(CCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)OCCOC.[CH2-]CCCCCCCCC(=O)OCCOC.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C15H30O6S.2C13H25O3.CH4.5Na.2O3S/c2*1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;1-3-9-14(22(17,18)19)10-7-5-4-6-8-11-15(16)21-13-12-20-2;2*1-3-4-5-6-7-8-9-10-13(14)16-12-11-15-2;;;;;;;2*1-4(2)3/h3*14H,3-13H2,1-2H3,(H,17,18,19);2*1,3-12H2,2H3;1H4;;;;;;;/q;;;2*-1;;5*+1;;/p-3
InChIKeyYGOWWARVCFRFED-UHFFFAOYSA-K
MW1762.17 g/mol
LogP-2.23
Rot. Bonds64

About pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)

pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) (PubChem CID 161040980) has the molecular formula C72H141Na5O30S5 and a molecular weight of 1762.17 g/mol. Its IUPAC name is pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide).

Molecular Properties

Compound Namepentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)
PubChem CID161040980
Molecular FormulaC72H141Na5O30S5
Molecular Weight1762.17 g/mol
Exact Mass1760.76
IUPAC Namepentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)
SMILESC.CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCCC(CCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)OCCOC.[CH2-]CCCCCCCCC(=O)OCCOC.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C15H30O6S.2C13H25O3.CH4.5Na.2O3S/c2*1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;1-3-9-14(22(17,18)19)10-7-5-4-6-8-11-15(16)21-13-12-20-2;2*1-3-4-5-6-7-8-9-10-13(14)16-12-11-15-2;;;;;;;2*1-4(2)3/h3*14H,3-13H2,1-2H3,(H,17,18,19);2*1,3-12H2,2H3;1H4;;;;;;;/q;;;2*-1;;5*+1;;/p-3
InChIKeyYGOWWARVCFRFED-UHFFFAOYSA-K
XLogP-2.23
TPSA451.67 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001762.17
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) with MolForge

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Related Compounds

sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
CID 140615216
sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate
CID 140708835
disodium;3-(decanoylamino)propyl-trimethylazanium;12-oxo-12-[3-(trimethylazaniumyl)propylamino]dodecane-4-sulfonate;sulfur trioxide
CID 157074763
2-methoxyethyl octanoate
CID 14009347
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413

Frequently Asked Questions

What is the IUPAC name of pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)?
The IUPAC name of pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) (CID 161040980) is pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide).
What is the SMILES notation for pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)?
The canonical SMILES for pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) is C.CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].CCCC(CCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.[CH2-]CCCCCCCCC(=O)OCCOC.[CH2-]CCCCCCCCC(=O)OCCOC.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)?
The InChIKey is YGOWWARVCFRFED-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H30O6S.2C13H25O3.CH4.5Na.2O3S/c2*1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;1-3-9-14(22(17,18)19)10-7-5-4-6-8-11-15(16)21-13-12-20-2;2*1-3-4-5-6-7-8-9-10-13(14)16-12-11-15-2;;;;;;;2*1-4(2)3/h3*14H,3-13H2,1-2H3,(H,17,18,19);2*1,3-12H2,2H3;1H4;;;;;;;/q;;;2*-1;;5*+1;;/p-3.
What are the key properties of pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)?
pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) has a molecular weight of 1762.17 g/mol, XLogP of -2.23, 64 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide) is sourced from PubChem (CID 161040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).