1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene

C15H11BrO2S — CID 139886667

IUPAC1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene
SMILESO=S(=O)(CC#Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H11BrO2S/c16-14-10-8-13(9-11-14)5-4-12-19(17,18)15-6-2-1-3-7-15/h1-3,6-11H,12H2
InChIKeyMABXGGRKHIIHEZ-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.27
Rot. Bonds2

About 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene

1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene (PubChem CID 139886667) has the molecular formula C15H11BrO2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene
PubChem CID139886667
Molecular FormulaC15H11BrO2S
Molecular Weight335.22 g/mol
Exact Mass333.97
IUPAC Name1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene
SMILESO=S(=O)(CC#Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H11BrO2S/c16-14-10-8-13(9-11-14)5-4-12-19(17,18)15-6-2-1-3-7-15/h1-3,6-11H,12H2
InChIKeyMABXGGRKHIIHEZ-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylprop-2-ynylsulfonyl)thiophene
CID 122402742
1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene
CID 134065711
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
3-(4-bromophenyl)prop-2-yne-1-thiol
CID 169487574
oct-2-ynylsulfonylbenzene
CID 10729374
3-but-2-ynylsulfonylprop-1-ynylbenzene
CID 86057005
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
N-[3-(4-acetamidophenyl)prop-2-ynyl]-3-(benzenesulfonyl)propanamide
CID 90551701
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene?
The IUPAC name of 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene (CID 139886667) is 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene.
What is the SMILES notation for 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene?
The canonical SMILES for 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene is O=S(=O)(CC#Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene?
The InChIKey is MABXGGRKHIIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2S/c16-14-10-8-13(9-11-14)5-4-12-19(17,18)15-6-2-1-3-7-15/h1-3,6-11H,12H2.
What are the key properties of 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene?
1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene has a molecular weight of 335.22 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene is sourced from PubChem (CID 139886667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).