phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

C12H5F11O3S — CID 87155904

IUPACphenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(Oc1ccccc1)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12H5F11O3S/c13-7(14)8(15,16)10(19,20)12(23,11(21,22)9(7,17)18)26-27(24)25-6-4-2-1-3-5-6/h1-5H
InChIKeyXAOBEUFXHWZZQH-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.52
Rot. Bonds4

About phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite

phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (PubChem CID 87155904) has the molecular formula C12H5F11O3S and a molecular weight of 438.21 g/mol. Its IUPAC name is phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.

Molecular Properties

Compound Namephenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
PubChem CID87155904
Molecular FormulaC12H5F11O3S
Molecular Weight438.21 g/mol
Exact Mass437.98
IUPAC Namephenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(Oc1ccccc1)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12H5F11O3S/c13-7(14)8(15,16)10(19,20)12(23,11(21,22)9(7,17)18)26-27(24)25-6-4-2-1-3-5-6/h1-5H
InChIKeyXAOBEUFXHWZZQH-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The IUPAC name of phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (CID 87155904) is phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.
What is the SMILES notation for phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The canonical SMILES for phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is O=S(Oc1ccccc1)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The InChIKey is XAOBEUFXHWZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F11O3S/c13-7(14)8(15,16)10(19,20)12(23,11(21,22)9(7,17)18)26-27(24)25-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite has a molecular weight of 438.21 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is sourced from PubChem (CID 87155904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).