2-bromoethynylsulfonylbenzene

C8H5BrO2S — CID 10776733

IUPAC2-bromoethynylsulfonylbenzene
SMILESO=S(=O)(C#CBr)c1ccccc1
InChIInChI=1S/C8H5BrO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H
InChIKeyXOPNNUFRXHACII-UHFFFAOYSA-N
MW245.10 g/mol
LogP1.77
Rot. Bonds1

About 2-bromoethynylsulfonylbenzene

2-bromoethynylsulfonylbenzene (PubChem CID 10776733) has the molecular formula C8H5BrO2S and a molecular weight of 245.10 g/mol. Its IUPAC name is 2-bromoethynylsulfonylbenzene.

Molecular Properties

Compound Name2-bromoethynylsulfonylbenzene
PubChem CID10776733
Molecular FormulaC8H5BrO2S
Molecular Weight245.10 g/mol
Exact Mass243.92
IUPAC Name2-bromoethynylsulfonylbenzene
SMILESO=S(=O)(C#CBr)c1ccccc1
InChIInChI=1S/C8H5BrO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H
InChIKeyXOPNNUFRXHACII-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 51.77
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

1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
CID 100965229
2-[2-(benzenesulfonyl)ethynyl]thiophene
CID 162405289
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
CID 10902209
1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
CID 163212956
3-azidoprop-1-ynylsulfonylbenzene
CID 11586592
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
3-(methoxymethoxy)prop-1-ynylsulfonylbenzene
CID 125475540
3-azidobut-1-ynylsulfonylbenzene
CID 11622784
benzene;tribromomethylsulfonylbenzene
CID 70302042
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
CID 88793655
CID 88793655

Frequently Asked Questions

What is the IUPAC name of 2-bromoethynylsulfonylbenzene?
The IUPAC name of 2-bromoethynylsulfonylbenzene (CID 10776733) is 2-bromoethynylsulfonylbenzene.
What is the SMILES notation for 2-bromoethynylsulfonylbenzene?
The canonical SMILES for 2-bromoethynylsulfonylbenzene is O=S(=O)(C#CBr)c1ccccc1.
What is the InChIKey of 2-bromoethynylsulfonylbenzene?
The InChIKey is XOPNNUFRXHACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H.
What are the key properties of 2-bromoethynylsulfonylbenzene?
2-bromoethynylsulfonylbenzene has a molecular weight of 245.10 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethynylsulfonylbenzene is sourced from PubChem (CID 10776733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).