cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate

C8H4BrCsF4O2S2 — CID 23726195

IUPACcesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)Sc1ccc(Br)cc1.[Cs+]
InChIInChI=1S/C8H5BrF4O2S2.Cs/c9-5-1-3-6(4-2-5)16-7(10,11)8(12,13)17(14)15;/h1-4H,(H,14,15);/q;+1/p-1
InChIKeyJNOTYIQPEZWYHC-UHFFFAOYSA-M
MW485.05 g/mol
LogP0.61
Rot. Bonds4

About cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate

cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate (PubChem CID 23726195) has the molecular formula C8H4BrCsF4O2S2 and a molecular weight of 485.05 g/mol. Its IUPAC name is cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate.

Molecular Properties

Compound Namecesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate
PubChem CID23726195
Molecular FormulaC8H4BrCsF4O2S2
Molecular Weight485.05 g/mol
Exact Mass483.78
IUPAC Namecesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)Sc1ccc(Br)cc1.[Cs+]
InChIInChI=1S/C8H5BrF4O2S2.Cs/c9-5-1-3-6(4-2-5)16-7(10,11)8(12,13)17(14)15;/h1-4H,(H,14,15);/q;+1/p-1
InChIKeyJNOTYIQPEZWYHC-UHFFFAOYSA-M
XLogP0.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate?
The IUPAC name of cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate (CID 23726195) is cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate.
What is the SMILES notation for cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate?
The canonical SMILES for cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate is O=S([O-])C(F)(F)C(F)(F)Sc1ccc(Br)cc1.[Cs+].
What is the InChIKey of cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate?
The InChIKey is JNOTYIQPEZWYHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5BrF4O2S2.Cs/c9-5-1-3-6(4-2-5)16-7(10,11)8(12,13)17(14)15;/h1-4H,(H,14,15);/q;+1/p-1.
What are the key properties of cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate?
cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate has a molecular weight of 485.05 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate is sourced from PubChem (CID 23726195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).