sodium 1-chloroprop-2-ene-1-sulfonate

C3H4ClNaO3S — CID 87991938

IUPACsodium 1-chloroprop-2-ene-1-sulfonate
SMILESC=CC(Cl)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5ClO3S.Na/c1-2-3(4)8(5,6)7;/h2-3H,1H2,(H,5,6,7);/q;+1/p-1
InChIKeyWNJVYQLFOWJVRX-UHFFFAOYSA-M
MW178.57 g/mol
LogP-2.71
Rot. Bonds2

About sodium 1-chloroprop-2-ene-1-sulfonate

sodium 1-chloroprop-2-ene-1-sulfonate (PubChem CID 87991938) has the molecular formula C3H4ClNaO3S and a molecular weight of 178.57 g/mol. Its IUPAC name is sodium 1-chloroprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-chloroprop-2-ene-1-sulfonate
PubChem CID87991938
Molecular FormulaC3H4ClNaO3S
Molecular Weight178.57 g/mol
Exact Mass177.95
IUPAC Namesodium 1-chloroprop-2-ene-1-sulfonate
SMILESC=CC(Cl)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5ClO3S.Na/c1-2-3(4)8(5,6)7;/h2-3H,1H2,(H,5,6,7);/q;+1/p-1
InChIKeyWNJVYQLFOWJVRX-UHFFFAOYSA-M
XLogP-2.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 5-2.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloroprop-2-ene-1-sulfonyl chloride
CID 55280158
2-Propene-1-sulfonic acid, 2-chloro-, sodium salt
CID 23671251
CID 168158763
CID 168158763
3-Chloroprop-2-ene-1-sulfonyl fluoride
CID 165453289
4-Chlorobut-2-ene-1-sulfonic acid
CID 4306843
(Z)-3-chloroprop-2-ene-1-sulfonamide
CID 11094865
(E)-3-chloroprop-2-ene-1-sulfonic acid
CID 11105607
(E)-3-chloroprop-1-ene-1-sulfonic acid
CID 20326796
1-Chloroprop-2-ene-1-sulfonic acid
CID 20364287
1-Chloroprop-2-ene-1-sulfonyl chloride
CID 21419212
3-Chloroprop-1-ene-1-sulfonic acid
CID 53688569
3-Chloroprop-2-ene-1-sulfonic acid
CID 54527472

Frequently Asked Questions

What is the IUPAC name of sodium 1-chloroprop-2-ene-1-sulfonate?
The IUPAC name of sodium 1-chloroprop-2-ene-1-sulfonate (CID 87991938) is sodium 1-chloroprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 1-chloroprop-2-ene-1-sulfonate?
The canonical SMILES for sodium 1-chloroprop-2-ene-1-sulfonate is C=CC(Cl)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-chloroprop-2-ene-1-sulfonate?
The InChIKey is WNJVYQLFOWJVRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5ClO3S.Na/c1-2-3(4)8(5,6)7;/h2-3H,1H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 1-chloroprop-2-ene-1-sulfonate?
sodium 1-chloroprop-2-ene-1-sulfonate has a molecular weight of 178.57 g/mol, XLogP of -2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-chloroprop-2-ene-1-sulfonate is sourced from PubChem (CID 87991938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).