4-piperidin-1-ium-1-ylbutane-1-sulfonic acid

C9H20NO3S+ — CID 146767602

IUPAC4-piperidin-1-ium-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[NH+]1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-9H2,(H,11,12,13)/p+1
InChIKeyRQXWBNSARKOVJB-UHFFFAOYSA-O
MW222.33 g/mol
LogP-0.28
Rot. Bonds5

About 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid

4-piperidin-1-ium-1-ylbutane-1-sulfonic acid (PubChem CID 146767602) has the molecular formula C9H20NO3S+ and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-piperidin-1-ium-1-ylbutane-1-sulfonic acid
PubChem CID146767602
Molecular FormulaC9H20NO3S+
Molecular Weight222.33 g/mol
Exact Mass222.12
IUPAC Name4-piperidin-1-ium-1-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[NH+]1CCCCC1
InChIInChI=1S/C9H19NO3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-9H2,(H,11,12,13)/p+1
InChIKeyRQXWBNSARKOVJB-UHFFFAOYSA-O
XLogP-0.28
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid?
The IUPAC name of 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid (CID 146767602) is 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid.
What is the SMILES notation for 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid?
The canonical SMILES for 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid is O=S(=O)(O)CCCC[NH+]1CCCCC1.
What is the InChIKey of 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid?
The InChIKey is RQXWBNSARKOVJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-9H2,(H,11,12,13)/p+1.
What are the key properties of 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid?
4-piperidin-1-ium-1-ylbutane-1-sulfonic acid has a molecular weight of 222.33 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ium-1-ylbutane-1-sulfonic acid is sourced from PubChem (CID 146767602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).