sodium (E)-4-chlorobut-2-ene-1-sulfonate

C4H6ClNaO3S — CID 23676090

IUPACsodium (E)-4-chlorobut-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C/CCl.[Na+]
InChIInChI=1S/C4H7ClO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-2H,3-4H2,(H,6,7,8);/q;+1/p-1/b2-1+;
InChIKeyIUVPAGOBBWPLSZ-TYYBGVCCSA-M
MW192.60 g/mol
LogP-2.67
Rot. Bonds3

About sodium (E)-4-chlorobut-2-ene-1-sulfonate

sodium (E)-4-chlorobut-2-ene-1-sulfonate (PubChem CID 23676090) has the molecular formula C4H6ClNaO3S and a molecular weight of 192.60 g/mol. Its IUPAC name is sodium (E)-4-chlorobut-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-4-chlorobut-2-ene-1-sulfonate
PubChem CID23676090
Molecular FormulaC4H6ClNaO3S
Molecular Weight192.60 g/mol
Exact Mass191.96
IUPAC Namesodium (E)-4-chlorobut-2-ene-1-sulfonate
SMILESO=S(=O)([O-])C/C=C/CCl.[Na+]
InChIInChI=1S/C4H7ClO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-2H,3-4H2,(H,6,7,8);/q;+1/p-1/b2-1+;
InChIKeyIUVPAGOBBWPLSZ-TYYBGVCCSA-M
XLogP-2.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 5-2.67
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'}

Analyze sodium (E)-4-chlorobut-2-ene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-chloro-4-methylsulfonylbut-2-ene
CID 55303707
sodium oct-2-ene-1-sulfonate
CID 140570664
potassium 3-fluoroprop-2-ene-1-sulfonate
CID 173210407
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
potassium (E)-but-2-ene-1-sulfonate
CID 87169242
1-chloro-4-[(E)-4-chlorobut-2-enyl]sulfonylbenzene
CID 12997405
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
calcium chloromethanesulfonate
CID 88795152
sodium 3-(dipentylamino)prop-2-ene-1-sulfonate
CID 139688433
(Z)-4-(cyclohexylazaniumyl)but-2-ene-1-sulfonate
CID 23271504
1-(4-chlorobut-2-enoxy)-4-methylsulfonylbenzene
CID 77051830
CID 15787726
CID 15787726

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-chlorobut-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-4-chlorobut-2-ene-1-sulfonate (CID 23676090) is sodium (E)-4-chlorobut-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-4-chlorobut-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-4-chlorobut-2-ene-1-sulfonate is O=S(=O)([O-])C/C=C/CCl.[Na+].
What is the InChIKey of sodium (E)-4-chlorobut-2-ene-1-sulfonate?
The InChIKey is IUVPAGOBBWPLSZ-TYYBGVCCSA-M. The full InChI is InChI=1S/C4H7ClO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-2H,3-4H2,(H,6,7,8);/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-4-chlorobut-2-ene-1-sulfonate?
sodium (E)-4-chlorobut-2-ene-1-sulfonate has a molecular weight of 192.60 g/mol, XLogP of -2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-chlorobut-2-ene-1-sulfonate is sourced from PubChem (CID 23676090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).