4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate

C8H16O6S4-2 — CID 71668597

IUPAC4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCSSCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O6S4/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)/p-2
InChIKeyYYILFFUYOXLCTG-UHFFFAOYSA-L
MW336.48 g/mol
LogP1.02
Rot. Bonds11

About 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate

4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate (PubChem CID 71668597) has the molecular formula C8H16O6S4-2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
PubChem CID71668597
Molecular FormulaC8H16O6S4-2
Molecular Weight336.48 g/mol
Exact Mass335.98
IUPAC Name4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCSSCCCCS(=O)(=O)[O-]
InChIInChI=1S/C8H18O6S4/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)/p-2
InChIKeyYYILFFUYOXLCTG-UHFFFAOYSA-L
XLogP1.02
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
undecane-1,11-disulfonate
CID 23618255
tetrasodium bis(2-(2-sulfonatoethyldisulfanyl)ethanesulfonate)
CID 140515309
disodium;decane-1,10-disulfonate
CID 87519177
sodium 3-(methyldisulfanyl)propane-1-sulfonate
CID 23676707
4-ethylsulfanylbutane-1-sulfonate
CID 140919022
propane-1,3-disulfonate;silver
CID 87079724
CID 172839515
CID 172839515
dilithium;ethane-1,2-disulfonate
CID 87246309
potassium 4-sulfanylbutane-1-sulfonate
CID 129019529
cesium hexane-1-sulfonate
CID 141317548
5-fluoropentane-1-sulfonate
CID 20976710

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate?
The IUPAC name of 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate (CID 71668597) is 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate.
What is the SMILES notation for 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate?
The canonical SMILES for 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate is O=S(=O)([O-])CCCCSSCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate?
The InChIKey is YYILFFUYOXLCTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O6S4/c9-17(10,11)7-3-1-5-15-16-6-2-4-8-18(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)/p-2.
What are the key properties of 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate?
4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate has a molecular weight of 336.48 g/mol, XLogP of 1.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfonatobutyldisulfanyl)butane-1-sulfonate is sourced from PubChem (CID 71668597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).