1-morpholin-4-ylbutane-1-sulfonic acid

C8H17NO4S — CID 22642294

IUPAC1-morpholin-4-ylbutane-1-sulfonic acid
SMILESCCCC(N1CCOCC1)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-8(14(10,11)12)9-4-6-13-7-5-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyJDRRFRJXPYVECF-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.33
Rot. Bonds4

About 1-morpholin-4-ylbutane-1-sulfonic acid

1-morpholin-4-ylbutane-1-sulfonic acid (PubChem CID 22642294) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-morpholin-4-ylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1-morpholin-4-ylbutane-1-sulfonic acid
PubChem CID22642294
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name1-morpholin-4-ylbutane-1-sulfonic acid
SMILESCCCC(N1CCOCC1)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-8(14(10,11)12)9-4-6-13-7-5-9/h8H,2-7H2,1H3,(H,10,11,12)
InChIKeyJDRRFRJXPYVECF-UHFFFAOYSA-N
XLogP0.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylbutane-1-sulfonic acid?
The IUPAC name of 1-morpholin-4-ylbutane-1-sulfonic acid (CID 22642294) is 1-morpholin-4-ylbutane-1-sulfonic acid.
What is the SMILES notation for 1-morpholin-4-ylbutane-1-sulfonic acid?
The canonical SMILES for 1-morpholin-4-ylbutane-1-sulfonic acid is CCCC(N1CCOCC1)S(=O)(=O)O.
What is the InChIKey of 1-morpholin-4-ylbutane-1-sulfonic acid?
The InChIKey is JDRRFRJXPYVECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-2-3-8(14(10,11)12)9-4-6-13-7-5-9/h8H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 1-morpholin-4-ylbutane-1-sulfonic acid?
1-morpholin-4-ylbutane-1-sulfonic acid has a molecular weight of 223.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylbutane-1-sulfonic acid is sourced from PubChem (CID 22642294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).