octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate

C32H66Na8O17S28 — CID 145453181

IUPACoctasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
SMILESO.O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C8H18O4S7.8Na.H2O/c4*9-18(10)7-3-1-5-13-15-17-16-14-6-2-4-8-19(11)12;;;;;;;;;/h4*1-8H2,(H,9,10)(H,11,12);;;;;;;;;1H2/q;;;;8*+1;/p-8
InChIKeyMBQSNSSTKUPCDP-UHFFFAOYSA-F
MW1804.66 g/mol
LogP-10.27
Rot. Bonds56

About octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate

octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate (PubChem CID 145453181) has the molecular formula C32H66Na8O17S28 and a molecular weight of 1804.66 g/mol. Its IUPAC name is octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate.

Molecular Properties

Compound Nameoctasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
PubChem CID145453181
Molecular FormulaC32H66Na8O17S28
Molecular Weight1804.66 g/mol
Exact Mass1801.57
IUPAC Nameoctasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
SMILESO.O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C8H18O4S7.8Na.H2O/c4*9-18(10)7-3-1-5-13-15-17-16-14-6-2-4-8-19(11)12;;;;;;;;;/h4*1-8H2,(H,9,10)(H,11,12);;;;;;;;;1H2/q;;;;8*+1;/p-8
InChIKeyMBQSNSSTKUPCDP-UHFFFAOYSA-F
XLogP-10.27
TPSA352.54 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds56
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001804.66
LogP ≤ 5-10.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
CID 134994757
sodium 5-[(4-methylphenyl)disulfanyl]pentane-1-sulfinate
CID 23671733
sodium 5-(1,2-dicarboxyethyldisulfanyl)pentane-1-sulfinate
CID 134928938
sodium 4-chlorobutane-1-sulfinate
CID 23688752
sodium 4-sulfanylbutane-1-sulfinate
CID 23722646
dilithium;10-oxidooxysulfanyldecane-1-sulfinate
CID 20749584
sodium nonane-1-sulfinate
CID 86740195
4-[2-(4-sulfinatobutylsulfonylsulfanyl)ethylsulfanylsulfonyl]butane-1-sulfinate
CID 156685379
6-chlorohexane-1-sulfinate
CID 57263449
lithium octadecane-1-sulfinate
CID 23714371
silver dodecane-1-sulfinate
CID 86740193
CID 6330830
CID 6330830

Frequently Asked Questions

What is the IUPAC name of octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate?
The IUPAC name of octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate (CID 145453181) is octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate.
What is the SMILES notation for octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate?
The canonical SMILES for octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate is O.O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].O=S([O-])CCCCSSSSSCCCCS(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate?
The InChIKey is MBQSNSSTKUPCDP-UHFFFAOYSA-F. The full InChI is InChI=1S/4C8H18O4S7.8Na.H2O/c4*9-18(10)7-3-1-5-13-15-17-16-14-6-2-4-8-19(11)12;;;;;;;;;/h4*1-8H2,(H,9,10)(H,11,12);;;;;;;;;1H2/q;;;;8*+1;/p-8.
What are the key properties of octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate?
octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate has a molecular weight of 1804.66 g/mol, XLogP of -10.27, 56 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate is sourced from PubChem (CID 145453181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).