5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid

C12H13ClO4S — CID 70189811

IUPAC5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
SMILESO=C(O)C(=CCCS(=O)(=O)c1ccccc1)CCl
InChIInChI=1S/C12H13ClO4S/c13-9-10(12(14)15)5-4-8-18(16,17)11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2,(H,14,15)
InChIKeyHVDMPAMMHBOQCG-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.10
Rot. Bonds6

About 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid

5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid (PubChem CID 70189811) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
PubChem CID70189811
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
SMILESO=C(O)C(=CCCS(=O)(=O)c1ccccc1)CCl
InChIInChI=1S/C12H13ClO4S/c13-9-10(12(14)15)5-4-8-18(16,17)11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2,(H,14,15)
InChIKeyHVDMPAMMHBOQCG-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-chloropent-3-enyl]sulfonylbenzene
CID 101481527
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
5-(benzenesulfonyl)pentanal
CID 14120174
7-(benzenesulfonyl)heptanoic acid
CID 70396928
(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
CID 10868785
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
1-[3-(benzenesulfonyl)propyl]-1-chlorourea
CID 141088968
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-fluoroethylsulfonylbenzene
CID 66796542
2-(benzenesulfonyl)ethyl-chloromercury
CID 13270826

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid?
The IUPAC name of 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid (CID 70189811) is 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid?
The canonical SMILES for 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid is O=C(O)C(=CCCS(=O)(=O)c1ccccc1)CCl.
What is the InChIKey of 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid?
The InChIKey is HVDMPAMMHBOQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c13-9-10(12(14)15)5-4-8-18(16,17)11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2,(H,14,15).
What are the key properties of 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid?
5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid has a molecular weight of 288.75 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid is sourced from PubChem (CID 70189811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).