3-prop-2-enoxypropane-1-sulfonate

C6H11O4S- — CID 3556888

IUPAC3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-2-4-10-5-3-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)/p-1
InChIKeyXRPAMYMNZKMOLA-UHFFFAOYSA-M
MW179.22 g/mol
LogP0.12
Rot. Bonds6

About 3-prop-2-enoxypropane-1-sulfonate

3-prop-2-enoxypropane-1-sulfonate (PubChem CID 3556888) has the molecular formula C6H11O4S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-prop-2-enoxypropane-1-sulfonate.

Molecular Properties

Compound Name3-prop-2-enoxypropane-1-sulfonate
PubChem CID3556888
Molecular FormulaC6H11O4S-
Molecular Weight179.22 g/mol
Exact Mass179.04
IUPAC Name3-prop-2-enoxypropane-1-sulfonate
SMILESC=CCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-2-4-10-5-3-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)/p-1
InChIKeyXRPAMYMNZKMOLA-UHFFFAOYSA-M
XLogP0.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-enoxypropane-1-sulfonate?
The IUPAC name of 3-prop-2-enoxypropane-1-sulfonate (CID 3556888) is 3-prop-2-enoxypropane-1-sulfonate.
What is the SMILES notation for 3-prop-2-enoxypropane-1-sulfonate?
The canonical SMILES for 3-prop-2-enoxypropane-1-sulfonate is C=CCOCCCS(=O)(=O)[O-].
What is the InChIKey of 3-prop-2-enoxypropane-1-sulfonate?
The InChIKey is XRPAMYMNZKMOLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S/c1-2-4-10-5-3-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)/p-1.
What are the key properties of 3-prop-2-enoxypropane-1-sulfonate?
3-prop-2-enoxypropane-1-sulfonate has a molecular weight of 179.22 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxypropane-1-sulfonate is sourced from PubChem (CID 3556888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).