4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride

C13H12ClF3O3S — CID 18927434

IUPAC4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C13H12ClF3O3S/c1-7-5-11(21(19,20)8-3-2-4-8)10(13(15,16)17)6-9(7)12(14)18/h5-6,8H,2-4H2,1H3
InChIKeyQAEFGOCOSMEUSN-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.72
Rot. Bonds3

About 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride

4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 18927434) has the molecular formula C13H12ClF3O3S and a molecular weight of 340.75 g/mol. Its IUPAC name is 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID18927434
Molecular FormulaC13H12ClF3O3S
Molecular Weight340.75 g/mol
Exact Mass340.01
IUPAC Name4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl
InChIInChI=1S/C13H12ClF3O3S/c1-7-5-11(21(19,20)8-3-2-4-8)10(13(15,16)17)6-9(7)12(14)18/h5-6,8H,2-4H2,1H3
InChIKeyQAEFGOCOSMEUSN-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 18927434) is 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is Cc1cc(S(=O)(=O)C2CCC2)c(C(F)(F)F)cc1C(=O)Cl.
What is the InChIKey of 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is QAEFGOCOSMEUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3S/c1-7-5-11(21(19,20)8-3-2-4-8)10(13(15,16)17)6-9(7)12(14)18/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 340.75 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 18927434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).