zinc bis(4-hydroxybutane-1-sulfonate)

C8H18O8S2Zn — CID 88712471

IUPACzinc bis(4-hydroxybutane-1-sulfonate)
SMILESO=S(=O)([O-])CCCCO.O=S(=O)([O-])CCCCO.[Zn+2]
InChIInChI=1S/2C4H10O4S.Zn/c2*5-3-1-2-4-9(6,7)8;/h2*5H,1-4H2,(H,6,7,8);/q;;+2/p-2
InChIKeyPDHQDCYBDFMERX-UHFFFAOYSA-L
MW371.75 g/mol
LogP-1.39
Rot. Bonds8

About zinc bis(4-hydroxybutane-1-sulfonate)

zinc bis(4-hydroxybutane-1-sulfonate) (PubChem CID 88712471) has the molecular formula C8H18O8S2Zn and a molecular weight of 371.75 g/mol. Its IUPAC name is zinc bis(4-hydroxybutane-1-sulfonate).

Molecular Properties

Compound Namezinc bis(4-hydroxybutane-1-sulfonate)
PubChem CID88712471
Molecular FormulaC8H18O8S2Zn
Molecular Weight371.75 g/mol
Exact Mass369.97
IUPAC Namezinc bis(4-hydroxybutane-1-sulfonate)
SMILESO=S(=O)([O-])CCCCO.O=S(=O)([O-])CCCCO.[Zn+2]
InChIInChI=1S/2C4H10O4S.Zn/c2*5-3-1-2-4-9(6,7)8;/h2*5H,1-4H2,(H,6,7,8);/q;;+2/p-2
InChIKeyPDHQDCYBDFMERX-UHFFFAOYSA-L
XLogP-1.39
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
calcium bis(3-hydroxypropane-1-sulfonate)
CID 162170471
sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
undecane-1,11-disulfonate
CID 23618255
disodium;decane-1,10-disulfonate
CID 87519177
2-hydroxyethanesulfonate
CID 18931617
strontium bis(2-hydroxyethanesulfonate)
CID 87367145
4-(4-hydroxybutylsulfonyl)butan-1-ol
CID 14454817
propane-1,3-disulfonate;silver
CID 87079724
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-hydroxybutane-1-sulfonate)?
The IUPAC name of zinc bis(4-hydroxybutane-1-sulfonate) (CID 88712471) is zinc bis(4-hydroxybutane-1-sulfonate).
What is the SMILES notation for zinc bis(4-hydroxybutane-1-sulfonate)?
The canonical SMILES for zinc bis(4-hydroxybutane-1-sulfonate) is O=S(=O)([O-])CCCCO.O=S(=O)([O-])CCCCO.[Zn+2].
What is the InChIKey of zinc bis(4-hydroxybutane-1-sulfonate)?
The InChIKey is PDHQDCYBDFMERX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H10O4S.Zn/c2*5-3-1-2-4-9(6,7)8;/h2*5H,1-4H2,(H,6,7,8);/q;;+2/p-2.
What are the key properties of zinc bis(4-hydroxybutane-1-sulfonate)?
zinc bis(4-hydroxybutane-1-sulfonate) has a molecular weight of 371.75 g/mol, XLogP of -1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-hydroxybutane-1-sulfonate) is sourced from PubChem (CID 88712471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).