sodium 2-prop-1-enoxyethanesulfonate

C5H9NaO4S — CID 162306009

IUPACsodium 2-prop-1-enoxyethanesulfonate
SMILESCC=COCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-3-9-4-5-10(6,7)8;/h2-3H,4-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyWBOKKNPOAABQNM-UHFFFAOYSA-M
MW188.18 g/mol
LogP-2.91
Rot. Bonds4

About sodium 2-prop-1-enoxyethanesulfonate

sodium 2-prop-1-enoxyethanesulfonate (PubChem CID 162306009) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 2-prop-1-enoxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-prop-1-enoxyethanesulfonate
PubChem CID162306009
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium 2-prop-1-enoxyethanesulfonate
SMILESCC=COCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-2-3-9-4-5-10(6,7)8;/h2-3H,4-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyWBOKKNPOAABQNM-UHFFFAOYSA-M
XLogP-2.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

3-(3-Fluorosulfonylprop-1-enoxy)prop-2-ene-1-sulfonyl fluoride
CID 172555851
Ethyl prop-2-ene-1-sulfonate
CID 261057
[(E)-prop-1-enyl] propane-1-sulfinate
CID 53690289
2-Prop-1-enoxyethanesulfonic acid
CID 57254129
2-Ethenoxyethenyl propane-1-sulfonate
CID 57270398
Sodium 3-ethenoxypropane-1-sulfonate
CID 58689638
Sodium 1-prop-2-enylperoxypropane-2-sulfonate
CID 59083861
Prop-1-enyl propane-1-sulfinate
CID 76060285
Vinyl acetate sodium allylsulfonate
CID 86733457
Sodium 3-(1-fluoroprop-2-enoxy)prop-2-ene-1-sulfonate
CID 87123483
sodium;2-hydroxyethanesulfonate;2H-oxete
CID 87391901
1-Methoxy-3-(3-methoxyprop-2-enylsulfonyl)prop-1-ene
CID 87606113

Frequently Asked Questions

What is the IUPAC name of sodium 2-prop-1-enoxyethanesulfonate?
The IUPAC name of sodium 2-prop-1-enoxyethanesulfonate (CID 162306009) is sodium 2-prop-1-enoxyethanesulfonate.
What is the SMILES notation for sodium 2-prop-1-enoxyethanesulfonate?
The canonical SMILES for sodium 2-prop-1-enoxyethanesulfonate is CC=COCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-prop-1-enoxyethanesulfonate?
The InChIKey is WBOKKNPOAABQNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c1-2-3-9-4-5-10(6,7)8;/h2-3H,4-5H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-prop-1-enoxyethanesulfonate?
sodium 2-prop-1-enoxyethanesulfonate has a molecular weight of 188.18 g/mol, XLogP of -2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-prop-1-enoxyethanesulfonate is sourced from PubChem (CID 162306009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).