sodium 3-chlorobut-2-ene-1-sulfonate

C4H6ClNaO3S — CID 23692767

IUPACsodium 3-chlorobut-2-ene-1-sulfonate
SMILESCC(Cl)=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO3S.Na/c1-4(5)2-3-9(6,7)8;/h2H,3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyYSJZWXFVNXMVCR-UHFFFAOYSA-M
MW192.60 g/mol
LogP-2.32
Rot. Bonds2

About sodium 3-chlorobut-2-ene-1-sulfonate

sodium 3-chlorobut-2-ene-1-sulfonate (PubChem CID 23692767) has the molecular formula C4H6ClNaO3S and a molecular weight of 192.60 g/mol. Its IUPAC name is sodium 3-chlorobut-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-chlorobut-2-ene-1-sulfonate
PubChem CID23692767
Molecular FormulaC4H6ClNaO3S
Molecular Weight192.60 g/mol
Exact Mass191.96
IUPAC Namesodium 3-chlorobut-2-ene-1-sulfonate
SMILESCC(Cl)=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H7ClO3S.Na/c1-4(5)2-3-9(6,7)8;/h2H,3H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKeyYSJZWXFVNXMVCR-UHFFFAOYSA-M
XLogP-2.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium but-2-ene-1-sulfonate
CID 74089302
But-2-ene-1-sulfonyl chloride
CID 15853283
Sodium (e)-2-butenesulfonate
CID 23715062
2-Propene-1-sulfonic acid, 2-chloro-, sodium salt
CID 23671251
3-Chlorobut-2-ene-1-sulfonic acid
CID 90850
(Z)-3-chlorobut-2-ene-1-sulfonic acid
CID 17388659
sodium (Z)-3-chlorobut-2-ene-1-sulfonate
CID 23676091
CID 54549687
CID 54549687
Sodium 1-chlorobut-2-ene-1-sulfonate
CID 156705138
Sodium 2-chlorobut-2-ene-1-sulfonate
CID 163676179
Sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride
CID 173126643
3-Chloro-1-methylsulfonylbut-2-ene
CID 173419367

Frequently Asked Questions

What is the IUPAC name of sodium 3-chlorobut-2-ene-1-sulfonate?
The IUPAC name of sodium 3-chlorobut-2-ene-1-sulfonate (CID 23692767) is sodium 3-chlorobut-2-ene-1-sulfonate.
What is the SMILES notation for sodium 3-chlorobut-2-ene-1-sulfonate?
The canonical SMILES for sodium 3-chlorobut-2-ene-1-sulfonate is CC(Cl)=CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-chlorobut-2-ene-1-sulfonate?
The InChIKey is YSJZWXFVNXMVCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7ClO3S.Na/c1-4(5)2-3-9(6,7)8;/h2H,3H2,1H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 3-chlorobut-2-ene-1-sulfonate?
sodium 3-chlorobut-2-ene-1-sulfonate has a molecular weight of 192.60 g/mol, XLogP of -2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chlorobut-2-ene-1-sulfonate is sourced from PubChem (CID 23692767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).