tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)

C8H16Na4O12S8 — CID 140515309

IUPACtetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
SMILESO=S(=O)([O-])CCSSCCS(=O)(=O)[O-].O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H10O6S4.4Na/c2*5-13(6,7)3-1-11-12-2-4-14(8,9)10;;;;/h2*1-4H2,(H,5,6,7)(H,8,9,10);;;;/q;;4*+1/p-4
InChIKeyPJDRMKODBJSKPW-UHFFFAOYSA-J
MW652.70 g/mol
LogP-13.07
Rot. Bonds14

About tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)

tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate) (PubChem CID 140515309) has the molecular formula C8H16Na4O12S8 and a molecular weight of 652.70 g/mol. Its IUPAC name is tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate).

Molecular Properties

Compound Nametetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
PubChem CID140515309
Molecular FormulaC8H16Na4O12S8
Molecular Weight652.70 g/mol
Exact Mass651.80
IUPAC Nametetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
SMILESO=S(=O)([O-])CCSSCCS(=O)(=O)[O-].O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H10O6S4.4Na/c2*5-13(6,7)3-1-11-12-2-4-14(8,9)10;;;;/h2*1-4H2,(H,5,6,7)(H,8,9,10);;;;/q;;4*+1/p-4
InChIKeyPJDRMKODBJSKPW-UHFFFAOYSA-J
XLogP-13.07
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 5-13.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
CID 161360607
4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
dilithium;ethane-1,2-disulfonate
CID 87246309
sodium 3-(methyldisulfanyl)propane-1-sulfonate
CID 23676707
ethane-1,2-disulfonate;silver
CID 87079782
strontium ethane-1,2-disulfonate
CID 87366284
sodium 2-(3-sulfanylpropylsulfanyl)ethanesulfonate
CID 175604151
sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate
CID 42600305
disodium;decane-1,10-disulfonate
CID 87519177
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
CID 118002499
undecane-1,11-disulfonate
CID 23618255

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)?
The IUPAC name of tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate) (CID 140515309) is tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate).
What is the SMILES notation for tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)?
The canonical SMILES for tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate) is O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)?
The InChIKey is PJDRMKODBJSKPW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C4H10O6S4.4Na/c2*5-13(6,7)3-1-11-12-2-4-14(8,9)10;;;;/h2*1-4H2,(H,5,6,7)(H,8,9,10);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)?
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate) has a molecular weight of 652.70 g/mol, XLogP of -13.07, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate) is sourced from PubChem (CID 140515309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).