2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride

C15H19ClO3S — CID 19688152

IUPAC2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(C(C)=C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H19ClO3S/c1-6-11-7-12(10(4)9(2)3)14(20(5,18)19)8-13(11)15(16)17/h7-8H,6H2,1-5H3
InChIKeyVYKYKACFWKWFMC-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.84
Rot. Bonds4

About 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride

2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride (PubChem CID 19688152) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
PubChem CID19688152
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(C(C)=C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C15H19ClO3S/c1-6-11-7-12(10(4)9(2)3)14(20(5,18)19)8-13(11)15(16)17/h7-8H,6H2,1-5H3
InChIKeyVYKYKACFWKWFMC-UHFFFAOYSA-N
XLogP3.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride (CID 19688152) is 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride is CCc1cc(C(C)=C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride?
The InChIKey is VYKYKACFWKWFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-6-11-7-12(10(4)9(2)3)14(20(5,18)19)8-13(11)15(16)17/h7-8H,6H2,1-5H3.
What are the key properties of 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride?
2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride has a molecular weight of 314.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 19688152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).