benzene;tribromomethylsulfonylbenzene

C13H11Br3O2S — CID 70302042

IUPACbenzene;tribromomethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(Br)(Br)Br.c1ccccc1
InChIInChI=1S/C7H5Br3O2S.C6H6/c8-7(9,10)13(11,12)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H;1-6H
InChIKeyUKZGEWAHSRZWTE-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.94
Rot. Bonds1

About benzene;tribromomethylsulfonylbenzene

benzene;tribromomethylsulfonylbenzene (PubChem CID 70302042) has the molecular formula C13H11Br3O2S and a molecular weight of 471.01 g/mol. Its IUPAC name is benzene;tribromomethylsulfonylbenzene.

Molecular Properties

Compound Namebenzene;tribromomethylsulfonylbenzene
PubChem CID70302042
Molecular FormulaC13H11Br3O2S
Molecular Weight471.01 g/mol
Exact Mass467.80
IUPAC Namebenzene;tribromomethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(Br)(Br)Br.c1ccccc1
InChIInChI=1S/C7H5Br3O2S.C6H6/c8-7(9,10)13(11,12)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H;1-6H
InChIKeyUKZGEWAHSRZWTE-UHFFFAOYSA-N
XLogP4.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.94
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

1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410
triiodomethylsulfonylbenzene
CID 22887646
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
1-bromoethylsulfonylbenzene
CID 13411545
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
ditert-butyl(diphenyl)-λ4-sulfane
CID 57066326
2-(benzenesulfonyl)but-3-en-2-ylbenzene
CID 134900402
2-bromo-2-iodo-2-(4-methylphenyl)sulfonyl-1-phenylethanone
CID 86259619
1-cyclopropyl-4-(tribromomethylsulfonyl)benzene
CID 71043483
N-methyl-N-(phenylsulfonimidoyl)methanamine
CID 12509544

Frequently Asked Questions

What is the IUPAC name of benzene;tribromomethylsulfonylbenzene?
The IUPAC name of benzene;tribromomethylsulfonylbenzene (CID 70302042) is benzene;tribromomethylsulfonylbenzene.
What is the SMILES notation for benzene;tribromomethylsulfonylbenzene?
The canonical SMILES for benzene;tribromomethylsulfonylbenzene is O=S(=O)(c1ccccc1)C(Br)(Br)Br.c1ccccc1.
What is the InChIKey of benzene;tribromomethylsulfonylbenzene?
The InChIKey is UKZGEWAHSRZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br3O2S.C6H6/c8-7(9,10)13(11,12)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H;1-6H.
What are the key properties of benzene;tribromomethylsulfonylbenzene?
benzene;tribromomethylsulfonylbenzene has a molecular weight of 471.01 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tribromomethylsulfonylbenzene is sourced from PubChem (CID 70302042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).