3-but-2-enoyloxypropane-1-sulfonic acid

C7H12O5S — CID 56621368

IUPAC3-but-2-enoyloxypropane-1-sulfonic acid
SMILESCC=CC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-4-7(8)12-5-3-6-13(9,10)11/h2,4H,3,5-6H2,1H3,(H,9,10,11)
InChIKeyGZXGLVOFBVWLNQ-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.38
Rot. Bonds5

About 3-but-2-enoyloxypropane-1-sulfonic acid

3-but-2-enoyloxypropane-1-sulfonic acid (PubChem CID 56621368) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-but-2-enoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-but-2-enoyloxypropane-1-sulfonic acid
PubChem CID56621368
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name3-but-2-enoyloxypropane-1-sulfonic acid
SMILESCC=CC(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-2-4-7(8)12-5-3-6-13(9,10)11/h2,4H,3,5-6H2,1H3,(H,9,10,11)
InChIKeyGZXGLVOFBVWLNQ-UHFFFAOYSA-N
XLogP0.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-but-2-enoyloxypropane-1-sulfonic acid?
The IUPAC name of 3-but-2-enoyloxypropane-1-sulfonic acid (CID 56621368) is 3-but-2-enoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-but-2-enoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-but-2-enoyloxypropane-1-sulfonic acid is CC=CC(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-but-2-enoyloxypropane-1-sulfonic acid?
The InChIKey is GZXGLVOFBVWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-4-7(8)12-5-3-6-13(9,10)11/h2,4H,3,5-6H2,1H3,(H,9,10,11).
What are the key properties of 3-but-2-enoyloxypropane-1-sulfonic acid?
3-but-2-enoyloxypropane-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 56621368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).