2-ethoxy-4-ethylsulfonylbenzoyl chloride

C11H13ClO4S — CID 86612892

IUPAC2-ethoxy-4-ethylsulfonylbenzoyl chloride
SMILESCCOc1cc(S(=O)(=O)CC)ccc1C(=O)Cl
InChIInChI=1S/C11H13ClO4S/c1-3-16-10-7-8(17(14,15)4-2)5-6-9(10)11(12)13/h5-7H,3-4H2,1-2H3
InChIKeyREXAAINGHHYCHE-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.26
Rot. Bonds5

About 2-ethoxy-4-ethylsulfonylbenzoyl chloride

2-ethoxy-4-ethylsulfonylbenzoyl chloride (PubChem CID 86612892) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-ethoxy-4-ethylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethoxy-4-ethylsulfonylbenzoyl chloride
PubChem CID86612892
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name2-ethoxy-4-ethylsulfonylbenzoyl chloride
SMILESCCOc1cc(S(=O)(=O)CC)ccc1C(=O)Cl
InChIInChI=1S/C11H13ClO4S/c1-3-16-10-7-8(17(14,15)4-2)5-6-9(10)11(12)13/h5-7H,3-4H2,1-2H3
InChIKeyREXAAINGHHYCHE-UHFFFAOYSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-ethoxybenzoyl chloride
CID 86612889
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500
2,4-diethoxybenzoate
CID 6951194
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
4-chloro-2-ethoxybenzamide
CID 126998915
amino 5-ethylsulfonyl-2-methoxybenzoate
CID 138682570
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
4-ethylsulfonyl-2-propoxyaniline
CID 63670906
2,4-diethoxybenzamide
CID 17145726
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-ethylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethoxy-4-ethylsulfonylbenzoyl chloride (CID 86612892) is 2-ethoxy-4-ethylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethoxy-4-ethylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethoxy-4-ethylsulfonylbenzoyl chloride is CCOc1cc(S(=O)(=O)CC)ccc1C(=O)Cl.
What is the InChIKey of 2-ethoxy-4-ethylsulfonylbenzoyl chloride?
The InChIKey is REXAAINGHHYCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-3-16-10-7-8(17(14,15)4-2)5-6-9(10)11(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-ethoxy-4-ethylsulfonylbenzoyl chloride?
2-ethoxy-4-ethylsulfonylbenzoyl chloride has a molecular weight of 276.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-ethylsulfonylbenzoyl chloride is sourced from PubChem (CID 86612892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).