2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride

C15H19ClO3S — CID 19688212

IUPAC2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
SMILESC/C=C/CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H19ClO3S/c1-4-6-7-8-12-9-11(5-2)13(15(16)17)10-14(12)20(3,18)19/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+
InChIKeyQPDDMNUZMWXENB-GQCTYLIASA-N
MW314.83 g/mol
LogP3.54
Rot. Bonds6

About 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride

2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride (PubChem CID 19688212) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride.

Molecular Properties

Compound Name2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
PubChem CID19688212
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
SMILESC/C=C/CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C15H19ClO3S/c1-4-6-7-8-12-9-11(5-2)13(15(16)17)10-14(12)20(3,18)19/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+
InChIKeyQPDDMNUZMWXENB-GQCTYLIASA-N
XLogP3.54
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 ≤ 53.54
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 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride?
The IUPAC name of 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride (CID 19688212) is 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride.
What is the SMILES notation for 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride?
The canonical SMILES for 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride is C/C=C/CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride?
The InChIKey is QPDDMNUZMWXENB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-4-6-7-8-12-9-11(5-2)13(15(16)17)10-14(12)20(3,18)19/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride?
2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride has a molecular weight of 314.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride is sourced from PubChem (CID 19688212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).