(E)-3-chlorobut-2-ene-1-sulfonic acid

C4H7ClO3S — CID 6163203

IUPAC(E)-3-chlorobut-2-ene-1-sulfonic acid
SMILESC/C(Cl)=C\CS(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h2H,3H2,1H3,(H,6,7,8)/b4-2+
InChIKeyQYBZQWFQARQAQW-DUXPYHPUSA-N
MW170.62 g/mol
LogP1.02
Rot. Bonds2

About (E)-3-chlorobut-2-ene-1-sulfonic acid

(E)-3-chlorobut-2-ene-1-sulfonic acid (PubChem CID 6163203) has the molecular formula C4H7ClO3S and a molecular weight of 170.62 g/mol. Its IUPAC name is (E)-3-chlorobut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-chlorobut-2-ene-1-sulfonic acid
PubChem CID6163203
Molecular FormulaC4H7ClO3S
Molecular Weight170.62 g/mol
Exact Mass169.98
IUPAC Name(E)-3-chlorobut-2-ene-1-sulfonic acid
SMILESC/C(Cl)=C\CS(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h2H,3H2,1H3,(H,6,7,8)/b4-2+
InChIKeyQYBZQWFQARQAQW-DUXPYHPUSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.62
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-chlorobut-2-ene-1-sulfonate
CID 163676179
Sodium 3-chlorobut-2-ene-1-sulphonate
CID 23692767
2-Chlorobut-2-ene-1-sulfonic acid
CID 163676180
3-Chlorobut-2-ene-1-sulfonic acid
CID 90850
2-Chloroprop-2-ene-1-sulfonic acid
CID 151312
4-Chlorobut-2-ene-1-sulfonic acid
CID 4306843
(Z)-3-chlorobut-2-ene-1-sulfonic acid
CID 17388659
sodium (Z)-3-chlorobut-2-ene-1-sulfonate
CID 23676091
2-Chloroprop-1-ene-1-sulfonic acid
CID 154143228
(E)-1-chlorobut-2-ene-1-sulfonic acid
CID 156365041
1-Chlorobut-2-ene-1-sulfonic acid
CID 156705139
Sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride
CID 173126643

Frequently Asked Questions

What is the IUPAC name of (E)-3-chlorobut-2-ene-1-sulfonic acid?
The IUPAC name of (E)-3-chlorobut-2-ene-1-sulfonic acid (CID 6163203) is (E)-3-chlorobut-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-chlorobut-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-chlorobut-2-ene-1-sulfonic acid is C/C(Cl)=C\CS(=O)(=O)O.
What is the InChIKey of (E)-3-chlorobut-2-ene-1-sulfonic acid?
The InChIKey is QYBZQWFQARQAQW-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h2H,3H2,1H3,(H,6,7,8)/b4-2+.
What are the key properties of (E)-3-chlorobut-2-ene-1-sulfonic acid?
(E)-3-chlorobut-2-ene-1-sulfonic acid has a molecular weight of 170.62 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chlorobut-2-ene-1-sulfonic acid is sourced from PubChem (CID 6163203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).