3-bromobut-3-en-2-ylsulfonylbenzene

C10H11BrO2S — CID 10707516

IUPAC3-bromobut-3-en-2-ylsulfonylbenzene
SMILESC=C(Br)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11BrO2S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7,9H,1H2,2H3
InChIKeyXHURHAHFIAAKNO-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.76
Rot. Bonds3

About 3-bromobut-3-en-2-ylsulfonylbenzene

3-bromobut-3-en-2-ylsulfonylbenzene (PubChem CID 10707516) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 3-bromobut-3-en-2-ylsulfonylbenzene.

Molecular Properties

Compound Name3-bromobut-3-en-2-ylsulfonylbenzene
PubChem CID10707516
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name3-bromobut-3-en-2-ylsulfonylbenzene
SMILESC=C(Br)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11BrO2S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7,9H,1H2,2H3
InChIKeyXHURHAHFIAAKNO-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromobut-3-en-2-ylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diphenyl sulfone
CID 31386
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
1-Bromo-4-(phenylsulfonyl)benzene
CID 89970
1-Bromo-4-(methylsulphonyl)benzene
CID 77014
((2-Chloroethyl)sulphonyl)benzene
CID 13646
Butyl phenyl sulfone
CID 238507
Bromomethyl phenyl sulfone
CID 275696

Frequently Asked Questions

What is the IUPAC name of 3-bromobut-3-en-2-ylsulfonylbenzene?
The IUPAC name of 3-bromobut-3-en-2-ylsulfonylbenzene (CID 10707516) is 3-bromobut-3-en-2-ylsulfonylbenzene.
What is the SMILES notation for 3-bromobut-3-en-2-ylsulfonylbenzene?
The canonical SMILES for 3-bromobut-3-en-2-ylsulfonylbenzene is C=C(Br)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-bromobut-3-en-2-ylsulfonylbenzene?
The InChIKey is XHURHAHFIAAKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-8(11)9(2)14(12,13)10-6-4-3-5-7-10/h3-7,9H,1H2,2H3.
What are the key properties of 3-bromobut-3-en-2-ylsulfonylbenzene?
3-bromobut-3-en-2-ylsulfonylbenzene has a molecular weight of 275.17 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-3-en-2-ylsulfonylbenzene is sourced from PubChem (CID 10707516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).