1-(benzenesulfonylmethyl)-4-bromobenzene

C13H11BrO2S — CID 11220639

IUPAC1-(benzenesulfonylmethyl)-4-bromobenzene
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyIYYBPFPURCUQAC-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.42
Rot. Bonds3

About 1-(benzenesulfonylmethyl)-4-bromobenzene

1-(benzenesulfonylmethyl)-4-bromobenzene (PubChem CID 11220639) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-4-bromobenzene.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-4-bromobenzene
PubChem CID11220639
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name1-(benzenesulfonylmethyl)-4-bromobenzene
SMILESO=S(=O)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C13H11BrO2S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyIYYBPFPURCUQAC-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
1-Bromo-4-(phenylsulfonyl)benzene
CID 89970
Phenyl trans-Styryl Sulfone
CID 736143
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Benzyl 4-bromophenyl sulfide
CID 4191541
[(2-Phenylethyl)sulfonyl]benzene
CID 2832910
4-Bromo-1-([(4-chlorophenyl)sulfonyl]methyl)-2-fluorobenzene
CID 604533
2-(4-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9884806
1-(Benzenesulfonyl)-2-bromobenzene
CID 220258
6-Bromo-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 12341518
2-((Phenylsulfonyl)methyl)benzyl bromide
CID 603881
1-Bromo-4-((methylsulfonyl)methyl)benzene
CID 2761415

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-4-bromobenzene?
The IUPAC name of 1-(benzenesulfonylmethyl)-4-bromobenzene (CID 11220639) is 1-(benzenesulfonylmethyl)-4-bromobenzene.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-4-bromobenzene?
The canonical SMILES for 1-(benzenesulfonylmethyl)-4-bromobenzene is O=S(=O)(Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-4-bromobenzene?
The InChIKey is IYYBPFPURCUQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-12-8-6-11(7-9-12)10-17(15,16)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-(benzenesulfonylmethyl)-4-bromobenzene?
1-(benzenesulfonylmethyl)-4-bromobenzene has a molecular weight of 311.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-4-bromobenzene is sourced from PubChem (CID 11220639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).