bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate

C10H4Cl2F16O4S — CID 57364022

IUPACbis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl)OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl
InChIInChI=1S/C10H4Cl2F16O4S/c11-5(17,18)1-3(13,14)7(21,22)9(25,26)31-33(29,30)32-10(27,28)8(23,24)4(15,16)2-6(12,19)20/h1-2H2
InChIKeyRFLFQSJRXIWZOR-UHFFFAOYSA-N
MW595.08 g/mol
LogP6.43
Rot. Bonds12

About bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate

bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate (PubChem CID 57364022) has the molecular formula C10H4Cl2F16O4S and a molecular weight of 595.08 g/mol. Its IUPAC name is bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate.

Molecular Properties

Compound Namebis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate
PubChem CID57364022
Molecular FormulaC10H4Cl2F16O4S
Molecular Weight595.08 g/mol
Exact Mass593.90
IUPAC Namebis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl)OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl
InChIInChI=1S/C10H4Cl2F16O4S/c11-5(17,18)1-3(13,14)7(21,22)9(25,26)31-33(29,30)32-10(27,28)8(23,24)4(15,16)2-6(12,19)20/h1-2H2
InChIKeyRFLFQSJRXIWZOR-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.08
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate?
The IUPAC name of bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate (CID 57364022) is bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate.
What is the SMILES notation for bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate?
The canonical SMILES for bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate is O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl)OC(F)(F)C(F)(F)C(F)(F)CC(F)(F)Cl.
What is the InChIKey of bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate?
The InChIKey is RFLFQSJRXIWZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F16O4S/c11-5(17,18)1-3(13,14)7(21,22)9(25,26)31-33(29,30)32-10(27,28)8(23,24)4(15,16)2-6(12,19)20/h1-2H2.
What are the key properties of bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate?
bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate has a molecular weight of 595.08 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-1,1,2,2,3,3,5,5-octafluoropentyl) sulfate is sourced from PubChem (CID 57364022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).