3-prop-2-enoyloxypropane-1-sulfonate

C6H9O5S- — CID 18783647

IUPAC3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyNYUTUWAFOUJLKI-UHFFFAOYSA-M
MW193.20 g/mol
LogP-0.35
Rot. Bonds5

About 3-prop-2-enoyloxypropane-1-sulfonate

3-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 18783647) has the molecular formula C6H9O5S- and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropane-1-sulfonate
PubChem CID18783647
Molecular FormulaC6H9O5S-
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyNYUTUWAFOUJLKI-UHFFFAOYSA-M
XLogP-0.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of 3-prop-2-enoyloxypropane-1-sulfonate (CID 18783647) is 3-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for 3-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for 3-prop-2-enoyloxypropane-1-sulfonate is C=CC(=O)OCCCS(=O)(=O)[O-].
What is the InChIKey of 3-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is NYUTUWAFOUJLKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1.
What are the key properties of 3-prop-2-enoyloxypropane-1-sulfonate?
3-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 193.20 g/mol, XLogP of -0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 18783647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).