2-(chlorosulfonylmethyl)pent-4-enoic acid

C6H9ClO4S — CID 87664922

IUPAC2-(chlorosulfonylmethyl)pent-4-enoic acid
SMILESC=CCC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C6H9ClO4S/c1-2-3-5(6(8)9)4-12(7,10)11/h2,5H,1,3-4H2,(H,8,9)
InChIKeyOSIREXJKPLJARO-UHFFFAOYSA-N
MW212.65 g/mol
LogP0.83
Rot. Bonds5

About 2-(chlorosulfonylmethyl)pent-4-enoic acid

2-(chlorosulfonylmethyl)pent-4-enoic acid (PubChem CID 87664922) has the molecular formula C6H9ClO4S and a molecular weight of 212.65 g/mol. Its IUPAC name is 2-(chlorosulfonylmethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(chlorosulfonylmethyl)pent-4-enoic acid
PubChem CID87664922
Molecular FormulaC6H9ClO4S
Molecular Weight212.65 g/mol
Exact Mass211.99
IUPAC Name2-(chlorosulfonylmethyl)pent-4-enoic acid
SMILESC=CCC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C6H9ClO4S/c1-2-3-5(6(8)9)4-12(7,10)11/h2,5H,1,3-4H2,(H,8,9)
InChIKeyOSIREXJKPLJARO-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chlorosulfonylmethyl)pent-4-enoic acid?
The IUPAC name of 2-(chlorosulfonylmethyl)pent-4-enoic acid (CID 87664922) is 2-(chlorosulfonylmethyl)pent-4-enoic acid.
What is the SMILES notation for 2-(chlorosulfonylmethyl)pent-4-enoic acid?
The canonical SMILES for 2-(chlorosulfonylmethyl)pent-4-enoic acid is C=CCC(CS(=O)(=O)Cl)C(=O)O.
What is the InChIKey of 2-(chlorosulfonylmethyl)pent-4-enoic acid?
The InChIKey is OSIREXJKPLJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO4S/c1-2-3-5(6(8)9)4-12(7,10)11/h2,5H,1,3-4H2,(H,8,9).
What are the key properties of 2-(chlorosulfonylmethyl)pent-4-enoic acid?
2-(chlorosulfonylmethyl)pent-4-enoic acid has a molecular weight of 212.65 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chlorosulfonylmethyl)pent-4-enoic acid is sourced from PubChem (CID 87664922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).