bromobenzene;trifluoro(sulfanyloxy)methane

C7H6BrF3OS — CID 159012688

IUPACbromobenzene;trifluoro(sulfanyloxy)methane
SMILESBrc1ccccc1.FC(F)(F)OS
InChIInChI=1S/C6H5Br.CHF3OS/c7-6-4-2-1-3-5-6;2-1(3,4)5-6/h1-5H;6H
InChIKeyZDAVWHLLMKCSTA-UHFFFAOYSA-N
MW275.09 g/mol
LogP3.82
Rot. Bonds

About bromobenzene;trifluoro(sulfanyloxy)methane

bromobenzene;trifluoro(sulfanyloxy)methane (PubChem CID 159012688) has the molecular formula C7H6BrF3OS and a molecular weight of 275.09 g/mol. Its IUPAC name is bromobenzene;trifluoro(sulfanyloxy)methane.

Molecular Properties

Compound Namebromobenzene;trifluoro(sulfanyloxy)methane
PubChem CID159012688
Molecular FormulaC7H6BrF3OS
Molecular Weight275.09 g/mol
Exact Mass273.93
IUPAC Namebromobenzene;trifluoro(sulfanyloxy)methane
SMILESBrc1ccccc1.FC(F)(F)OS
InChIInChI=1S/C6H5Br.CHF3OS/c7-6-4-2-1-3-5-6;2-1(3,4)5-6/h1-5H;6H
InChIKeyZDAVWHLLMKCSTA-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
bromobenzene;hydroiodide
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CID 159525408
CID 159525408
bromobenzene;trihydrofluoride
CID 173004651
bromobenzene;hydrofluoride
CID 158803829
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
cesium;bromobenzene;hydride
CID 174679233
bromobenzene;formaldehyde
CID 175054829
CID 45052166
CID 45052166
bromobenzene;1,2,2-trifluoroethenol
CID 175274270
bromobenzene;fluoromethylphosphane;hydrobromide
CID 173365513

Frequently Asked Questions

What is the IUPAC name of bromobenzene;trifluoro(sulfanyloxy)methane?
The IUPAC name of bromobenzene;trifluoro(sulfanyloxy)methane (CID 159012688) is bromobenzene;trifluoro(sulfanyloxy)methane.
What is the SMILES notation for bromobenzene;trifluoro(sulfanyloxy)methane?
The canonical SMILES for bromobenzene;trifluoro(sulfanyloxy)methane is Brc1ccccc1.FC(F)(F)OS.
What is the InChIKey of bromobenzene;trifluoro(sulfanyloxy)methane?
The InChIKey is ZDAVWHLLMKCSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.CHF3OS/c7-6-4-2-1-3-5-6;2-1(3,4)5-6/h1-5H;6H.
What are the key properties of bromobenzene;trifluoro(sulfanyloxy)methane?
bromobenzene;trifluoro(sulfanyloxy)methane has a molecular weight of 275.09 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;trifluoro(sulfanyloxy)methane is sourced from PubChem (CID 159012688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).