4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride

C11H13ClO4S — CID 10588538

IUPAC4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCOc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C11H13ClO4S/c1-4-16-9-5-7(2)8(11(12)13)6-10(9)17(3,14)15/h5-6H,4H2,1-3H3
InChIKeyZBMZPFWUTOPQKK-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.18
Rot. Bonds4

About 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride

4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 10588538) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID10588538
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCOc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C11H13ClO4S/c1-4-16-9-5-7(2)8(11(12)13)6-10(9)17(3,14)15/h5-6H,4H2,1-3H3
InChIKeyZBMZPFWUTOPQKK-UHFFFAOYSA-N
XLogP2.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.18
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

methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
CID 18927431
2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
CID 18930205
4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 54552739
4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
CID 19688260
4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10643339
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
CID 10542873
4-ethoxy-2-methyl-5-propan-2-ylbenzamide
CID 82266051
1-(4-ethoxy-2,5-dimethylphenyl)butane-1,2-dione
CID 94686162
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride (CID 10588538) is 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride is CCOc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is ZBMZPFWUTOPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-4-16-9-5-7(2)8(11(12)13)6-10(9)17(3,14)15/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride?
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 276.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 10588538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).