4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride

C15H19ClO3S — CID 54552739

IUPAC4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCC=CCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H19ClO3S/c1-4-5-6-7-8-12-9-11(2)13(15(16)17)10-14(12)20(3,18)19/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZLBCSIJLMVKPLE-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.68
Rot. Bonds6

About 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride

4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 54552739) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID54552739
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCC=CCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H19ClO3S/c1-4-5-6-7-8-12-9-11(2)13(15(16)17)10-14(12)20(3,18)19/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZLBCSIJLMVKPLE-UHFFFAOYSA-N
XLogP3.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride (CID 54552739) is 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride is CCC=CCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is ZLBCSIJLMVKPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-4-5-6-7-8-12-9-11(2)13(15(16)17)10-14(12)20(3,18)19/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride?
4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 314.83 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 54552739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).