1-bromo-2-propylsulfonylbenzene

C9H11BrO2S — CID 54596100

IUPAC1-bromo-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C9H11BrO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3
InChIKeyPETUJBQNXFOBJF-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.63
Rot. Bonds3

About 1-bromo-2-propylsulfonylbenzene

1-bromo-2-propylsulfonylbenzene (PubChem CID 54596100) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-2-propylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2-propylsulfonylbenzene
PubChem CID54596100
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C9H11BrO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3
InChIKeyPETUJBQNXFOBJF-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1'-Sulfonylbis[4-bromobenzene]
CID 95927
(Ethylsulphonyl)benzene
CID 69032
1-Bromo-4-(phenylsulfonyl)benzene
CID 89970
1-Bromo-4-(methylsulphonyl)benzene
CID 77014
Butyl phenyl sulfone
CID 238507
4-Bromophenylchloromethyl sulfone
CID 40989
((1-Methylethyl)sulfonyl)benzene
CID 199476
2-(4-Bromobenzenesulfonyl)acetonitrile
CID 613538
(2-Bromophenyl)(imino)methyl-lambda6-sulfanone
CID 11253292
2-Bromothioanisole
CID 88166
Sulfone, p-bromophenyl 2-chloroethyl
CID 99232
1-Bromo-3-(ethenesulfonyl)benzene
CID 855002

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propylsulfonylbenzene?
The IUPAC name of 1-bromo-2-propylsulfonylbenzene (CID 54596100) is 1-bromo-2-propylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2-propylsulfonylbenzene?
The canonical SMILES for 1-bromo-2-propylsulfonylbenzene is CCCS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-propylsulfonylbenzene?
The InChIKey is PETUJBQNXFOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3.
What are the key properties of 1-bromo-2-propylsulfonylbenzene?
1-bromo-2-propylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-propylsulfonylbenzene is sourced from PubChem (CID 54596100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).