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

C8H16O5S — CID 18731118

IUPAC3-(2-methylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyJWPIVXGELZMXRD-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.85
Rot. Bonds6

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

3-(2-methylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 18731118) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(2-methylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylbutanoyloxy)propane-1-sulfonic acid
PubChem CID18731118
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name3-(2-methylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyJWPIVXGELZMXRD-UHFFFAOYSA-N
XLogP0.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.85
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-methylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylbutanoyloxy)propane-1-sulfonic acid (CID 18731118) is 3-(2-methylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylbutanoyloxy)propane-1-sulfonic acid is CCC(C)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is JWPIVXGELZMXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-3-7(2)8(9)13-5-4-6-14(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(2-methylbutanoyloxy)propane-1-sulfonic acid?
3-(2-methylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 18731118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).