2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride

C16H21ClO3S — CID 54421606

IUPAC2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
SMILESCCCC=CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H21ClO3S/c1-4-6-7-8-9-13-10-12(5-2)14(16(17)18)11-15(13)21(3,19)20/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyWBFFSWVVBMYRCP-UHFFFAOYSA-N
MW328.86 g/mol
LogP3.93
Rot. Bonds7

About 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride

2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride (PubChem CID 54421606) has the molecular formula C16H21ClO3S and a molecular weight of 328.86 g/mol. Its IUPAC name is 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
PubChem CID54421606
Molecular FormulaC16H21ClO3S
Molecular Weight328.86 g/mol
Exact Mass328.09
IUPAC Name2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
SMILESCCCC=CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H21ClO3S/c1-4-6-7-8-9-13-10-12(5-2)14(16(17)18)11-15(13)21(3,19)20/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyWBFFSWVVBMYRCP-UHFFFAOYSA-N
XLogP3.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.93
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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Related Compounds

2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
CID 19688212
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
2-ethyl-4-(3-methylbut-2-en-2-yl)-5-methylsulfonylbenzoyl chloride
CID 19688152
4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 54552739
4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
CID 19688260
2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
CID 18927185
4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927085
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927193
2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
CID 18930214
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride (CID 54421606) is 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride is CCCC=CCc1cc(CC)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is WBFFSWVVBMYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3S/c1-4-6-7-8-9-13-10-12(5-2)14(16(17)18)11-15(13)21(3,19)20/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride?
2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 328.86 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 54421606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).