sodium 3-prop-1-enoxypropane-1-sulfonate

C6H11NaO4S — CID 141084523

IUPACsodium 3-prop-1-enoxypropane-1-sulfonate
SMILESCC=COCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h2,4H,3,5-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyKIPQBFCKLLEBFI-UHFFFAOYSA-M
MW202.21 g/mol
LogP-2.52
Rot. Bonds5

About sodium 3-prop-1-enoxypropane-1-sulfonate

sodium 3-prop-1-enoxypropane-1-sulfonate (PubChem CID 141084523) has the molecular formula C6H11NaO4S and a molecular weight of 202.21 g/mol. Its IUPAC name is sodium 3-prop-1-enoxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-prop-1-enoxypropane-1-sulfonate
PubChem CID141084523
Molecular FormulaC6H11NaO4S
Molecular Weight202.21 g/mol
Exact Mass202.03
IUPAC Namesodium 3-prop-1-enoxypropane-1-sulfonate
SMILESCC=COCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h2,4H,3,5-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyKIPQBFCKLLEBFI-UHFFFAOYSA-M
XLogP-2.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 sodium 3-prop-1-enoxypropane-1-sulfonate?
The IUPAC name of sodium 3-prop-1-enoxypropane-1-sulfonate (CID 141084523) is sodium 3-prop-1-enoxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-prop-1-enoxypropane-1-sulfonate?
The canonical SMILES for sodium 3-prop-1-enoxypropane-1-sulfonate is CC=COCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-prop-1-enoxypropane-1-sulfonate?
The InChIKey is KIPQBFCKLLEBFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S.Na/c1-2-4-10-5-3-6-11(7,8)9;/h2,4H,3,5-6H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3-prop-1-enoxypropane-1-sulfonate?
sodium 3-prop-1-enoxypropane-1-sulfonate has a molecular weight of 202.21 g/mol, XLogP of -2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-prop-1-enoxypropane-1-sulfonate is sourced from PubChem (CID 141084523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).