3-chlorobut-3-ene-1-sulfonic acid

C4H7ClO3S — CID 21496842

IUPAC3-chlorobut-3-ene-1-sulfonic acid
SMILESC=C(Cl)CCS(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h1-3H2,(H,6,7,8)
InChIKeyQDUOPGXLZUTOQU-UHFFFAOYSA-N
MW170.62 g/mol
LogP1.02
Rot. Bonds3

About 3-chlorobut-3-ene-1-sulfonic acid

3-chlorobut-3-ene-1-sulfonic acid (PubChem CID 21496842) has the molecular formula C4H7ClO3S and a molecular weight of 170.62 g/mol. Its IUPAC name is 3-chlorobut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-chlorobut-3-ene-1-sulfonic acid
PubChem CID21496842
Molecular FormulaC4H7ClO3S
Molecular Weight170.62 g/mol
Exact Mass169.98
IUPAC Name3-chlorobut-3-ene-1-sulfonic acid
SMILESC=C(Cl)CCS(=O)(=O)O
InChIInChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h1-3H2,(H,6,7,8)
InChIKeyQDUOPGXLZUTOQU-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

potassium 2-methylidene-4-sulfobutanoate
CID 87770575
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
ethane-1,2-disulfonic acid;methane
CID 161397392
butane-1,4-disulfonic acid;ethene
CID 173210763
(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid
CID 147202609
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
3,4,4-trifluorobut-3-ene-1-sulfonic acid
CID 87155665
2-methylidene-5-sulfopentanoic acid
CID 158153220
4-amino-3-oxobutane-1-sulfonic acid
CID 15667652
potassium;3-amino-3-oxopropane-1-sulfonic acid;hydride
CID 173000399
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 3-chlorobut-3-ene-1-sulfonic acid?
The IUPAC name of 3-chlorobut-3-ene-1-sulfonic acid (CID 21496842) is 3-chlorobut-3-ene-1-sulfonic acid.
What is the SMILES notation for 3-chlorobut-3-ene-1-sulfonic acid?
The canonical SMILES for 3-chlorobut-3-ene-1-sulfonic acid is C=C(Cl)CCS(=O)(=O)O.
What is the InChIKey of 3-chlorobut-3-ene-1-sulfonic acid?
The InChIKey is QDUOPGXLZUTOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S/c1-4(5)2-3-9(6,7)8/h1-3H2,(H,6,7,8).
What are the key properties of 3-chlorobut-3-ene-1-sulfonic acid?
3-chlorobut-3-ene-1-sulfonic acid has a molecular weight of 170.62 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobut-3-ene-1-sulfonic acid is sourced from PubChem (CID 21496842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).