calcium 3-(pentanoylamino)propane-1-sulfonate

C8H16CaNO4S+ — CID 18671099

IUPACcalcium 3-(pentanoylamino)propane-1-sulfonate
SMILESCCCCC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H17NO4S.Ca/c1-2-3-5-8(10)9-6-4-7-14(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+2/p-1
InChIKeyYUWBAEORYFZBKB-UHFFFAOYSA-M
MW262.36 g/mol
LogP-0.15
Rot. Bonds7

About calcium 3-(pentanoylamino)propane-1-sulfonate

calcium 3-(pentanoylamino)propane-1-sulfonate (PubChem CID 18671099) has the molecular formula C8H16CaNO4S+ and a molecular weight of 262.36 g/mol. Its IUPAC name is calcium 3-(pentanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namecalcium 3-(pentanoylamino)propane-1-sulfonate
PubChem CID18671099
Molecular FormulaC8H16CaNO4S+
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Namecalcium 3-(pentanoylamino)propane-1-sulfonate
SMILESCCCCC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C8H17NO4S.Ca/c1-2-3-5-8(10)9-6-4-7-14(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+2/p-1
InChIKeyYUWBAEORYFZBKB-UHFFFAOYSA-M
XLogP-0.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of calcium 3-(pentanoylamino)propane-1-sulfonate?
The IUPAC name of calcium 3-(pentanoylamino)propane-1-sulfonate (CID 18671099) is calcium 3-(pentanoylamino)propane-1-sulfonate.
What is the SMILES notation for calcium 3-(pentanoylamino)propane-1-sulfonate?
The canonical SMILES for calcium 3-(pentanoylamino)propane-1-sulfonate is CCCCC(=O)NCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-(pentanoylamino)propane-1-sulfonate?
The InChIKey is YUWBAEORYFZBKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S.Ca/c1-2-3-5-8(10)9-6-4-7-14(11,12)13;/h2-7H2,1H3,(H,9,10)(H,11,12,13);/q;+2/p-1.
What are the key properties of calcium 3-(pentanoylamino)propane-1-sulfonate?
calcium 3-(pentanoylamino)propane-1-sulfonate has a molecular weight of 262.36 g/mol, XLogP of -0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-(pentanoylamino)propane-1-sulfonate is sourced from PubChem (CID 18671099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).