1,1-dibromo-1-(tribromomethylsulfonyl)butane

C5H7Br5O2S — CID 23556576

IUPAC1,1-dibromo-1-(tribromomethylsulfonyl)butane
SMILESCCCC(Br)(Br)S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C5H7Br5O2S/c1-2-3-4(6,7)13(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyUDLWMBSEQGPLBL-UHFFFAOYSA-N
MW530.70 g/mol
LogP4.44
Rot. Bonds3

About 1,1-dibromo-1-(tribromomethylsulfonyl)butane

1,1-dibromo-1-(tribromomethylsulfonyl)butane (PubChem CID 23556576) has the molecular formula C5H7Br5O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 1,1-dibromo-1-(tribromomethylsulfonyl)butane.

Molecular Properties

Compound Name1,1-dibromo-1-(tribromomethylsulfonyl)butane
PubChem CID23556576
Molecular FormulaC5H7Br5O2S
Molecular Weight530.70 g/mol
Exact Mass525.61
IUPAC Name1,1-dibromo-1-(tribromomethylsulfonyl)butane
SMILESCCCC(Br)(Br)S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C5H7Br5O2S/c1-2-3-4(6,7)13(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyUDLWMBSEQGPLBL-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.44
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

1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
CID 87151392
2-methylpentane-2-sulfonyl bromide
CID 22935886
1,1-bis(trifluoromethylsulfonyl)butan-1-ol
CID 21467863
2-methyl-2-methylsulfonylpentane
CID 58153427
3-bromo-3-methylhexane
CID 19851237
ethylsulfonylmethylazanium
CID 153320610
CID 170307340
CID 170307340
2-methylpentan-2-amine;sulfuric acid
CID 174200327
1,1-difluorobutane-1-sulfonate;tetraethylazanium
CID 122481605
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
N,2-dimethylpentane-2-sulfonamide
CID 173242989
3-methylhexane-3-sulfonamide
CID 57466986

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-1-(tribromomethylsulfonyl)butane?
The IUPAC name of 1,1-dibromo-1-(tribromomethylsulfonyl)butane (CID 23556576) is 1,1-dibromo-1-(tribromomethylsulfonyl)butane.
What is the SMILES notation for 1,1-dibromo-1-(tribromomethylsulfonyl)butane?
The canonical SMILES for 1,1-dibromo-1-(tribromomethylsulfonyl)butane is CCCC(Br)(Br)S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of 1,1-dibromo-1-(tribromomethylsulfonyl)butane?
The InChIKey is UDLWMBSEQGPLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Br5O2S/c1-2-3-4(6,7)13(11,12)5(8,9)10/h2-3H2,1H3.
What are the key properties of 1,1-dibromo-1-(tribromomethylsulfonyl)butane?
1,1-dibromo-1-(tribromomethylsulfonyl)butane has a molecular weight of 530.70 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-1-(tribromomethylsulfonyl)butane is sourced from PubChem (CID 23556576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).