1,3-dibromo-2-tert-butylsulfonylbenzene

C10H12Br2O2S — CID 4309060

IUPAC1,3-dibromo-2-tert-butylsulfonylbenzene
SMILESCC(C)(C)S(=O)(=O)c1c(Br)cccc1Br
InChIInChI=1S/C10H12Br2O2S/c1-10(2,3)15(13,14)9-7(11)5-4-6-8(9)12/h4-6H,1-3H3
InChIKeyLHTOULCZTWECOF-UHFFFAOYSA-N
MW356.08 g/mol
LogP3.78
Rot. Bonds1

About 1,3-dibromo-2-tert-butylsulfonylbenzene

1,3-dibromo-2-tert-butylsulfonylbenzene (PubChem CID 4309060) has the molecular formula C10H12Br2O2S and a molecular weight of 356.08 g/mol. Its IUPAC name is 1,3-dibromo-2-tert-butylsulfonylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-tert-butylsulfonylbenzene
PubChem CID4309060
Molecular FormulaC10H12Br2O2S
Molecular Weight356.08 g/mol
Exact Mass353.89
IUPAC Name1,3-dibromo-2-tert-butylsulfonylbenzene
SMILESCC(C)(C)S(=O)(=O)c1c(Br)cccc1Br
InChIInChI=1S/C10H12Br2O2S/c1-10(2,3)15(13,14)9-7(11)5-4-6-8(9)12/h4-6H,1-3H3
InChIKeyLHTOULCZTWECOF-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.08
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-dibromo-2-tert-butylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-tert-butylsulfonylbenzene?
The IUPAC name of 1,3-dibromo-2-tert-butylsulfonylbenzene (CID 4309060) is 1,3-dibromo-2-tert-butylsulfonylbenzene.
What is the SMILES notation for 1,3-dibromo-2-tert-butylsulfonylbenzene?
The canonical SMILES for 1,3-dibromo-2-tert-butylsulfonylbenzene is CC(C)(C)S(=O)(=O)c1c(Br)cccc1Br.
What is the InChIKey of 1,3-dibromo-2-tert-butylsulfonylbenzene?
The InChIKey is LHTOULCZTWECOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O2S/c1-10(2,3)15(13,14)9-7(11)5-4-6-8(9)12/h4-6H,1-3H3.
What are the key properties of 1,3-dibromo-2-tert-butylsulfonylbenzene?
1,3-dibromo-2-tert-butylsulfonylbenzene has a molecular weight of 356.08 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-tert-butylsulfonylbenzene is sourced from PubChem (CID 4309060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).