calcium;hydride;pentane-1-sulfonic acid;prop-1-ene

C8H20CaO3S — CID 173391486

IUPACcalcium;hydride;pentane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H12O3S.C3H6.Ca.2H/c1-2-3-4-5-9(6,7)8;1-3-2;;;/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3;;;/q;;+2;2*-1
InChIKeyVDEUPAZAFLELAB-UHFFFAOYSA-N
MW236.39 g/mol
LogP2.10
Rot. Bonds4

About calcium;hydride;pentane-1-sulfonic acid;prop-1-ene

calcium;hydride;pentane-1-sulfonic acid;prop-1-ene (PubChem CID 173391486) has the molecular formula C8H20CaO3S and a molecular weight of 236.39 g/mol. Its IUPAC name is calcium;hydride;pentane-1-sulfonic acid;prop-1-ene.

Molecular Properties

Compound Namecalcium;hydride;pentane-1-sulfonic acid;prop-1-ene
PubChem CID173391486
Molecular FormulaC8H20CaO3S
Molecular Weight236.39 g/mol
Exact Mass236.08
IUPAC Namecalcium;hydride;pentane-1-sulfonic acid;prop-1-ene
SMILESC=CC.CCCCCS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H12O3S.C3H6.Ca.2H/c1-2-3-4-5-9(6,7)8;1-3-2;;;/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3;;;/q;;+2;2*-1
InChIKeyVDEUPAZAFLELAB-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174919972
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gold;pentane-1-sulfonic acid
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decane-1-sulfonic acid
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sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
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CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
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CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;pentane-1-sulfonic acid;prop-1-ene?
The IUPAC name of calcium;hydride;pentane-1-sulfonic acid;prop-1-ene (CID 173391486) is calcium;hydride;pentane-1-sulfonic acid;prop-1-ene.
What is the SMILES notation for calcium;hydride;pentane-1-sulfonic acid;prop-1-ene?
The canonical SMILES for calcium;hydride;pentane-1-sulfonic acid;prop-1-ene is C=CC.CCCCCS(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;pentane-1-sulfonic acid;prop-1-ene?
The InChIKey is VDEUPAZAFLELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.C3H6.Ca.2H/c1-2-3-4-5-9(6,7)8;1-3-2;;;/h2-5H2,1H3,(H,6,7,8);3H,1H2,2H3;;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;pentane-1-sulfonic acid;prop-1-ene?
calcium;hydride;pentane-1-sulfonic acid;prop-1-ene has a molecular weight of 236.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;pentane-1-sulfonic acid;prop-1-ene is sourced from PubChem (CID 173391486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).