3-butoxypropane-1-sulfonic acid

C7H16O4S — CID 57165991

IUPAC3-butoxypropane-1-sulfonic acid
SMILESCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-2-3-5-11-6-4-7-12(8,9)10/h2-7H2,1H3,(H,8,9,10)
InChIKeyMPKUMDDEWCQXFY-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.08
Rot. Bonds7

About 3-butoxypropane-1-sulfonic acid

3-butoxypropane-1-sulfonic acid (PubChem CID 57165991) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-butoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-butoxypropane-1-sulfonic acid
PubChem CID57165991
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name3-butoxypropane-1-sulfonic acid
SMILESCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-2-3-5-11-6-4-7-12(8,9)10/h2-7H2,1H3,(H,8,9,10)
InChIKeyMPKUMDDEWCQXFY-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-butoxypropane-1-sulfonic acid?
The IUPAC name of 3-butoxypropane-1-sulfonic acid (CID 57165991) is 3-butoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-butoxypropane-1-sulfonic acid?
The canonical SMILES for 3-butoxypropane-1-sulfonic acid is CCCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-butoxypropane-1-sulfonic acid?
The InChIKey is MPKUMDDEWCQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-2-3-5-11-6-4-7-12(8,9)10/h2-7H2,1H3,(H,8,9,10).
What are the key properties of 3-butoxypropane-1-sulfonic acid?
3-butoxypropane-1-sulfonic acid has a molecular weight of 196.27 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypropane-1-sulfonic acid is sourced from PubChem (CID 57165991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).