4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene

C15H23BrO2S — CID 65016650

IUPAC4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1C
InChIInChI=1S/C15H23BrO2S/c1-11-6-7-14(8-12(11)2)19(17,18)10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyJKEUXZXOEOSRRJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.13
Rot. Bonds4

About 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene

4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene (PubChem CID 65016650) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
PubChem CID65016650
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1C
InChIInChI=1S/C15H23BrO2S/c1-11-6-7-14(8-12(11)2)19(17,18)10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyJKEUXZXOEOSRRJ-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
4-(Tert-butyl)-1-[(tert-butyl)sulfonyl]benzene
CID 726432
Di-3,4-xylyl sulfone
CID 119937
4-(Methylsulfonyl)benzyl Bromide
CID 2733581
2-((Phenylsulfonyl)methyl)benzyl bromide
CID 603881
(e)-1-(t-Butyl)-4-(prop-1-en-1-ylsulfonyl)benzene
CID 57400965
1-Tert-butyl-4-methanesulfonylbenzene
CID 20307106
1-(Bromomethyl)-3-methanesulfonylbenzene
CID 22456694
1-[(3-Bromopropyl)sulfonyl]-4-methylbenzene
CID 28355513
1-(1-Bromoethyl)-4-methanesulfonylbenzene
CID 43141455
1-(Bromomethyl)-4-(ethanesulfonyl)benzene
CID 67218835
1-(Bromomethyl)-4-(propane-2-sulfonyl)benzene
CID 67219758

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene (CID 65016650) is 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene is Cc1ccc(S(=O)(=O)CC(CBr)C(C)(C)C)cc1C.
What is the InChIKey of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene?
The InChIKey is JKEUXZXOEOSRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-11-6-7-14(8-12(11)2)19(17,18)10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3.
What are the key properties of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene?
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene has a molecular weight of 347.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 65016650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).