carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate

C8H18O6S4 — CID 161360607

IUPACcarbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCSSCCCS(=O)(=O)[O-].[CH3+].[CH3+]
InChIInChI=1S/C6H14O6S4.2CH3/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);2*1H3/q;2*+1/p-2
InChIKeyVPCUDJYDGWGLLR-UHFFFAOYSA-L
MW338.49 g/mol
LogP1.14
Rot. Bonds9

About carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate

carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate (PubChem CID 161360607) has the molecular formula C8H18O6S4 and a molecular weight of 338.49 g/mol. Its IUPAC name is carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namecarbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
PubChem CID161360607
Molecular FormulaC8H18O6S4
Molecular Weight338.49 g/mol
Exact Mass338.00
IUPAC Namecarbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCSSCCCS(=O)(=O)[O-].[CH3+].[CH3+]
InChIInChI=1S/C6H14O6S4.2CH3/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);2*1H3/q;2*+1/p-2
InChIKeyVPCUDJYDGWGLLR-UHFFFAOYSA-L
XLogP1.14
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
CID 71668597
sodium 3-(methyldisulfanyl)propane-1-sulfonate
CID 23676707
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
disodium;decane-1,10-disulfonate
CID 87519177
dilithium;ethane-1,2-disulfonate
CID 87246309
sodium 4-amino-5-(butyldisulfanyl)pentane-1-sulfonate
CID 175454154
4-ethylsulfanylbutane-1-sulfonate
CID 140919022
lithium 3-aminopropane-1-sulfonate
CID 118523249
lithium butane-1-sulfonate
CID 23684871
strontium ethane-1,2-disulfonate
CID 87366284

Frequently Asked Questions

What is the IUPAC name of carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate?
The IUPAC name of carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate (CID 161360607) is carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate.
What is the SMILES notation for carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate?
The canonical SMILES for carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate is O=S(=O)([O-])CCCSSCCCS(=O)(=O)[O-].[CH3+].[CH3+].
What is the InChIKey of carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate?
The InChIKey is VPCUDJYDGWGLLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O6S4.2CH3/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12;;/h1-6H2,(H,7,8,9)(H,10,11,12);2*1H3/q;2*+1/p-2.
What are the key properties of carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate?
carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate has a molecular weight of 338.49 g/mol, XLogP of 1.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;3-(3-sulfonatopropyldisulfanyl)propane-1-sulfonate is sourced from PubChem (CID 161360607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).