4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride

C15H19ClO3S — CID 19688260

IUPAC4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCC/C=C/CCc1cc(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/b6-5+
InChIKeyZLBCSIJLMVKPLE-AATRIKPKSA-N
MW314.83 g/mol
LogP3.68
Rot. Bonds6

About 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride

4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 19688260) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID19688260
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCC/C=C/CCc1cc(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/b6-5+
InChIKeyZLBCSIJLMVKPLE-AATRIKPKSA-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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Related Compounds

4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 54552739
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
CID 19688212
2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
CID 54421606
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
CID 18927431
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10643339
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
CID 10542873
4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10830024

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride (CID 19688260) is 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride is CC/C=C/CCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is ZLBCSIJLMVKPLE-AATRIKPKSA-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/b6-5+.
What are the key properties of 4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride?
4-[(E)-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-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 19688260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).