calcium;hydride;3-sulfopentanoic acid

C5H12CaO5S — CID 174879904

IUPACcalcium;hydride;3-sulfopentanoic acid
SMILESCCC(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O5S.Ca.2H/c1-2-4(3-5(6)7)11(8,9)10;;;/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);;;/q;+2;2*-1
InChIKeyMXLGBIWRDVEDDD-UHFFFAOYSA-N
MW224.29 g/mol
LogP-0.03
Rot. Bonds4

About calcium;hydride;3-sulfopentanoic acid

calcium;hydride;3-sulfopentanoic acid (PubChem CID 174879904) has the molecular formula C5H12CaO5S and a molecular weight of 224.29 g/mol. Its IUPAC name is calcium;hydride;3-sulfopentanoic acid.

Molecular Properties

Compound Namecalcium;hydride;3-sulfopentanoic acid
PubChem CID174879904
Molecular FormulaC5H12CaO5S
Molecular Weight224.29 g/mol
Exact Mass224.00
IUPAC Namecalcium;hydride;3-sulfopentanoic acid
SMILESCCC(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O5S.Ca.2H/c1-2-4(3-5(6)7)11(8,9)10;;;/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);;;/q;+2;2*-1
InChIKeyMXLGBIWRDVEDDD-UHFFFAOYSA-N
XLogP-0.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethylbutanedioic acid
CID 6997245
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid
CID 143888024
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
6-amino-5-methyl-6-oxohexane-3-sulfonic acid
CID 90073176
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
3-(trifluoromethylsulfonyl)hexanoic acid
CID 87454737
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
2-sulfobutanedioic acid;hydrate
CID 87187855
(2S)-2-propylbutanedioic acid
CID 12648185
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;3-sulfopentanoic acid?
The IUPAC name of calcium;hydride;3-sulfopentanoic acid (CID 174879904) is calcium;hydride;3-sulfopentanoic acid.
What is the SMILES notation for calcium;hydride;3-sulfopentanoic acid?
The canonical SMILES for calcium;hydride;3-sulfopentanoic acid is CCC(CC(=O)O)S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-sulfopentanoic acid?
The InChIKey is MXLGBIWRDVEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S.Ca.2H/c1-2-4(3-5(6)7)11(8,9)10;;;/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-sulfopentanoic acid?
calcium;hydride;3-sulfopentanoic acid has a molecular weight of 224.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-sulfopentanoic acid is sourced from PubChem (CID 174879904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).