4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride

C13H15ClO3S — CID 125469252

IUPAC4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C13H15ClO3S/c1-3-9-11(13(14)15)7-6-10(8-4-5-8)12(9)18(2,16)17/h6-8H,3-5H2,1-2H3
InChIKeyIRYHCYRRAXTZLZ-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.91
Rot. Bonds4

About 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride

4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride (PubChem CID 125469252) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
PubChem CID125469252
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C13H15ClO3S/c1-3-9-11(13(14)15)7-6-10(8-4-5-8)12(9)18(2,16)17/h6-8H,3-5H2,1-2H3
InChIKeyIRYHCYRRAXTZLZ-UHFFFAOYSA-N
XLogP2.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl chloride, 2-(methylsulfonyl)-4-(trifluoromethyl)-
CID 11808291
3-(Methanesulfonyl)benzoyl chloride
CID 22137839
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylsulfonylbenzoyl chloride
CID 17837185
2-Ethyl-4-hexylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927088
2-Methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927093
4-Tert-butylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927098
2-Ethyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927126
4-Cyclopentylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 18927131
2-Ethyl-4-ethylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927139
2-Methyl-4-propan-2-ylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927166
2-Methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 18927183
4-Cyclobutylsulfonyl-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927201

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride (CID 125469252) is 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride is CCc1c(C(=O)Cl)ccc(C2CC2)c1S(C)(=O)=O.
What is the InChIKey of 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride?
The InChIKey is IRYHCYRRAXTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-3-9-11(13(14)15)7-6-10(8-4-5-8)12(9)18(2,16)17/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride?
4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride has a molecular weight of 286.78 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 125469252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).