1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene

C15H9Br9O2S — CID 174906410

IUPAC1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
SMILESBrC(Br)(Br)c1ccc(C(Br)(Br)Br)cc1.O=S(=O)(c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C8H4Br6.C7H5Br3O2S/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeyJLGARCBXOKFKGW-UHFFFAOYSA-N
MW972.44 g/mol
LogP9.53
Rot. Bonds1

About 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene

1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene (PubChem CID 174906410) has the molecular formula C15H9Br9O2S and a molecular weight of 972.44 g/mol. Its IUPAC name is 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene.

Molecular Properties

Compound Name1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
PubChem CID174906410
Molecular FormulaC15H9Br9O2S
Molecular Weight972.44 g/mol
Exact Mass963.30
IUPAC Name1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
SMILESBrC(Br)(Br)c1ccc(C(Br)(Br)Br)cc1.O=S(=O)(c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C8H4Br6.C7H5Br3O2S/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeyJLGARCBXOKFKGW-UHFFFAOYSA-N
XLogP9.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.44
LogP ≤ 59.53
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

benzene;tribromomethylsulfonylbenzene
CID 70302042
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
triiodomethylsulfonylbenzene
CID 22887646
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
2-(benzenesulfonyl)but-3-en-2-ylbenzene
CID 134900402
1-bromoethylsulfonylbenzene
CID 13411545
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
2-bromoethynylsulfonylbenzene
CID 10776733
[benzenesulfonyl(diphenyl)methyl]-phenylphosphanium
CID 173344364
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
CID 174469215

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene?
The IUPAC name of 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene (CID 174906410) is 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene.
What is the SMILES notation for 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene?
The canonical SMILES for 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene is BrC(Br)(Br)c1ccc(C(Br)(Br)Br)cc1.O=S(=O)(c1ccccc1)C(Br)(Br)Br.
What is the InChIKey of 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene?
The InChIKey is JLGARCBXOKFKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br6.C7H5Br3O2S/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14;8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4H;1-5H.
What are the key properties of 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene?
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene has a molecular weight of 972.44 g/mol, XLogP of 9.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene is sourced from PubChem (CID 174906410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).