calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid

C13H26CaO7S — CID 174803252

IUPACcalcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H24O7S.Ca.2H/c1-2-3-4-5-6-7-8-9-20-13(16)11(10-12(14)15)21(17,18)19;;;/h11H,2-10H2,1H3,(H,14,15)(H,17,18,19);;;/q;+2;2*-1
InChIKeyQIOKIHDYGKHWNW-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.86
Rot. Bonds12

About calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid

calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid (PubChem CID 174803252) has the molecular formula C13H26CaO7S and a molecular weight of 366.49 g/mol. Its IUPAC name is calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Namecalcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
PubChem CID174803252
Molecular FormulaC13H26CaO7S
Molecular Weight366.49 g/mol
Exact Mass366.10
IUPAC Namecalcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
SMILESCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H24O7S.Ca.2H/c1-2-3-4-5-6-7-8-9-20-13(16)11(10-12(14)15)21(17,18)19;;;/h11H,2-10H2,1H3,(H,14,15)(H,17,18,19);;;/q;+2;2*-1
InChIKeyQIOKIHDYGKHWNW-UHFFFAOYSA-N
XLogP1.86
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid?
The IUPAC name of calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid (CID 174803252) is calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid is CCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid?
The InChIKey is QIOKIHDYGKHWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7S.Ca.2H/c1-2-3-4-5-6-7-8-9-20-13(16)11(10-12(14)15)21(17,18)19;;;/h11H,2-10H2,1H3,(H,14,15)(H,17,18,19);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid?
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid has a molecular weight of 366.49 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 174803252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).