4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene

C11H12BrF3O2S — CID 64757116

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)CC(Br)C(F)(F)F)cc1C
InChIInChI=1S/C11H12BrF3O2S/c1-7-3-4-9(5-8(7)2)18(16,17)6-10(12)11(13,14)15/h3-5,10H,6H2,1-2H3
InChIKeyBAFMRUXBJRKBCF-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.40
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene

4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene (PubChem CID 64757116) has the molecular formula C11H12BrF3O2S and a molecular weight of 345.18 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
PubChem CID64757116
Molecular FormulaC11H12BrF3O2S
Molecular Weight345.18 g/mol
Exact Mass343.97
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)CC(Br)C(F)(F)F)cc1C
InChIInChI=1S/C11H12BrF3O2S/c1-7-3-4-9(5-8(7)2)18(16,17)6-10(12)11(13,14)15/h3-5,10H,6H2,1-2H3
InChIKeyBAFMRUXBJRKBCF-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene (CID 64757116) is 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene is Cc1ccc(S(=O)(=O)CC(Br)C(F)(F)F)cc1C.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene?
The InChIKey is BAFMRUXBJRKBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2S/c1-7-3-4-9(5-8(7)2)18(16,17)6-10(12)11(13,14)15/h3-5,10H,6H2,1-2H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene?
4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene has a molecular weight of 345.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 64757116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).