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

C8H5F11O3S — CID 87155275

IUPACethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESCCOS(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5F11O3S/c1-2-21-23(20)22-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3
InChIKeyPCBNBJRDOSOOCU-UHFFFAOYSA-N
MW390.17 g/mol
LogP3.47
Rot. Bonds4

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

ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (PubChem CID 87155275) has the molecular formula C8H5F11O3S and a molecular weight of 390.17 g/mol. Its IUPAC name is ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.

Molecular Properties

Compound Nameethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
PubChem CID87155275
Molecular FormulaC8H5F11O3S
Molecular Weight390.17 g/mol
Exact Mass389.98
IUPAC Nameethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESCCOS(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H5F11O3S/c1-2-21-23(20)22-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3
InChIKeyPCBNBJRDOSOOCU-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 53.47
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 ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The IUPAC name of ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (CID 87155275) is ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.
What is the SMILES notation for ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The canonical SMILES for ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is CCOS(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The InChIKey is PCBNBJRDOSOOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F11O3S/c1-2-21-23(20)22-8(19)6(15,16)4(11,12)3(9,10)5(13,14)7(8,17)18/h2H2,1H3.
What are the key properties of ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite has a molecular weight of 390.17 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is sourced from PubChem (CID 87155275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).