1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid

C11H16Br2O3S — CID 174571058

IUPAC1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
SMILESBrc1ccc(Br)cc1.CC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C6H4Br2.C5H12O3S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4-9(6,7)8/h1-4H;4H2,1-3H3,(H,6,7,8)
InChIKeyCFULCYTXQCLDSZ-UHFFFAOYSA-N
MW388.12 g/mol
LogP4.13
Rot. Bonds1

About 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid

1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid (PubChem CID 174571058) has the molecular formula C11H16Br2O3S and a molecular weight of 388.12 g/mol. Its IUPAC name is 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
PubChem CID174571058
Molecular FormulaC11H16Br2O3S
Molecular Weight388.12 g/mol
Exact Mass385.92
IUPAC Name1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
SMILESBrc1ccc(Br)cc1.CC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C6H4Br2.C5H12O3S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4-9(6,7)8/h1-4H;4H2,1-3H3,(H,6,7,8)
InChIKeyCFULCYTXQCLDSZ-UHFFFAOYSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.12
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid?
The IUPAC name of 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid (CID 174571058) is 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid.
What is the SMILES notation for 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid?
The canonical SMILES for 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid is Brc1ccc(Br)cc1.CC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid?
The InChIKey is CFULCYTXQCLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2.C5H12O3S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4-9(6,7)8/h1-4H;4H2,1-3H3,(H,6,7,8).
What are the key properties of 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid?
1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid has a molecular weight of 388.12 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid is sourced from PubChem (CID 174571058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).