calcium bis(3-hydroxypropane-1-sulfonate)

C6H14CaO8S2 — CID 162170471

IUPACcalcium bis(3-hydroxypropane-1-sulfonate)
SMILESO=S(=O)([O-])CCCO.O=S(=O)([O-])CCCO.[Ca+2]
InChIInChI=1S/2C3H8O4S.Ca/c2*4-2-1-3-8(5,6)7;/h2*4H,1-3H2,(H,5,6,7);/q;;+2/p-2
InChIKeyCRJMZNFLWFTSRE-UHFFFAOYSA-L
MW318.38 g/mol
LogP-2.55
Rot. Bonds6

About calcium bis(3-hydroxypropane-1-sulfonate)

calcium bis(3-hydroxypropane-1-sulfonate) (PubChem CID 162170471) has the molecular formula C6H14CaO8S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is calcium bis(3-hydroxypropane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3-hydroxypropane-1-sulfonate)
PubChem CID162170471
Molecular FormulaC6H14CaO8S2
Molecular Weight318.38 g/mol
Exact Mass317.98
IUPAC Namecalcium bis(3-hydroxypropane-1-sulfonate)
SMILESO=S(=O)([O-])CCCO.O=S(=O)([O-])CCCO.[Ca+2]
InChIInChI=1S/2C3H8O4S.Ca/c2*4-2-1-3-8(5,6)7;/h2*4H,1-3H2,(H,5,6,7);/q;;+2/p-2
InChIKeyCRJMZNFLWFTSRE-UHFFFAOYSA-L
XLogP-2.55
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-hydroxypropane-1-sulfonate;hydrate
CID 141444099
zinc bis(4-hydroxybutane-1-sulfonate)
CID 88712471
sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
2-hydroxyethanesulfonate
CID 18931617
strontium bis(2-hydroxyethanesulfonate)
CID 87367145
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 20545744
disodium;decane-1,10-disulfonate
CID 87519177
dilithium;ethane-1,2-disulfonate
CID 87246309
CID 175797293
CID 175797293

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-hydroxypropane-1-sulfonate)?
The IUPAC name of calcium bis(3-hydroxypropane-1-sulfonate) (CID 162170471) is calcium bis(3-hydroxypropane-1-sulfonate).
What is the SMILES notation for calcium bis(3-hydroxypropane-1-sulfonate)?
The canonical SMILES for calcium bis(3-hydroxypropane-1-sulfonate) is O=S(=O)([O-])CCCO.O=S(=O)([O-])CCCO.[Ca+2].
What is the InChIKey of calcium bis(3-hydroxypropane-1-sulfonate)?
The InChIKey is CRJMZNFLWFTSRE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H8O4S.Ca/c2*4-2-1-3-8(5,6)7;/h2*4H,1-3H2,(H,5,6,7);/q;;+2/p-2.
What are the key properties of calcium bis(3-hydroxypropane-1-sulfonate)?
calcium bis(3-hydroxypropane-1-sulfonate) has a molecular weight of 318.38 g/mol, XLogP of -2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-hydroxypropane-1-sulfonate) is sourced from PubChem (CID 162170471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).