sodium 3-ethenoxypropane-1-sulfonate

C5H9NaO4S — CID 58689638

IUPACsodium 3-ethenoxypropane-1-sulfonate
SMILESC=COCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-9-4-3-5-10(6,7)8;/h2H,1,3-5H2,(H,6,7,8);/q;+1/p-1
InChIKeyURDJJEIXPBBJLB-UHFFFAOYSA-M
MW188.18 g/mol
LogP-2.91
Rot. Bonds5

About sodium 3-ethenoxypropane-1-sulfonate

sodium 3-ethenoxypropane-1-sulfonate (PubChem CID 58689638) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 3-ethenoxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-ethenoxypropane-1-sulfonate
PubChem CID58689638
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium 3-ethenoxypropane-1-sulfonate
SMILESC=COCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-9-4-3-5-10(6,7)8;/h2H,1,3-5H2,(H,6,7,8);/q;+1/p-1
InChIKeyURDJJEIXPBBJLB-UHFFFAOYSA-M
XLogP-2.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-2.91
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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Related Compounds

2-(3-Ethenoxypropoxy)ethanesulfonyl fluoride
CID 56625295
Fluoro 2-ethenoxyethanesulfonate
CID 87852213
2-(2-Ethoxyethenoxy)ethanesulfonyl fluoride
CID 140002257
4-Ethenoxybutane-1-sulfonyl fluoride
CID 151614121
3-Ethenoxypropane-1-sulfonyl fluoride
CID 154634401
3-Ethenoxypropane-1-sulfonic acid
CID 10176290
2-Ethenoxyethanesulfonic acid
CID 21496865
1-Ethenoxypropane-1-sulfonic acid
CID 23057342
2-Ethenoxyethenyl propane-1-sulfonate
CID 57270398
Potassium 3-ethenoxypropane-1-sulfonate
CID 58689616
Sodium 4-ethenoxysulfinyl-4-ethenylsulfinyloxybutane-1-sulfonate
CID 59964454
2-Propoxyethenesulfonic acid
CID 76548154

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethenoxypropane-1-sulfonate?
The IUPAC name of sodium 3-ethenoxypropane-1-sulfonate (CID 58689638) is sodium 3-ethenoxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-ethenoxypropane-1-sulfonate?
The canonical SMILES for sodium 3-ethenoxypropane-1-sulfonate is C=COCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-ethenoxypropane-1-sulfonate?
The InChIKey is URDJJEIXPBBJLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c1-2-9-4-3-5-10(6,7)8;/h2H,1,3-5H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 3-ethenoxypropane-1-sulfonate?
sodium 3-ethenoxypropane-1-sulfonate has a molecular weight of 188.18 g/mol, XLogP of -2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethenoxypropane-1-sulfonate is sourced from PubChem (CID 58689638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).