3-(2-ethylbutanoyloxy)propane-1-sulfonic acid

C9H18O5S — CID 138976302

IUPAC3-(2-ethylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(CC)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-3-8(4-2)9(10)14-6-5-7-15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyDUEXRLKPBDZUPF-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.24
Rot. Bonds7

About 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid

3-(2-ethylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 138976302) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethylbutanoyloxy)propane-1-sulfonic acid
PubChem CID138976302
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name3-(2-ethylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(CC)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-3-8(4-2)9(10)14-6-5-7-15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyDUEXRLKPBDZUPF-UHFFFAOYSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.24
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 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid (CID 138976302) is 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid is CCC(CC)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is DUEXRLKPBDZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-3-8(4-2)9(10)14-6-5-7-15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid?
3-(2-ethylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 238.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 138976302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).