4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride

C11H13ClO3S — CID 10801350

IUPAC4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-4-8-5-7(2)9(11(12)13)6-10(8)16(3,14)15/h5-6H,4H2,1-3H3
InChIKeyQBGBYCHFYLIJLY-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.34
Rot. Bonds3

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

4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 10801350) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID10801350
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C11H13ClO3S/c1-4-8-5-7(2)9(11(12)13)6-10(8)16(3,14)15/h5-6H,4H2,1-3H3
InChIKeyQBGBYCHFYLIJLY-UHFFFAOYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.34
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-(Methanesulfonyl)benzoyl chloride
CID 11276013
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride (CID 10801350) is 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride is CCc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is QBGBYCHFYLIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-4-8-5-7(2)9(11(12)13)6-10(8)16(3,14)15/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride?
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 260.74 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 10801350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).