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

C12F22O3S — CID 87155434

IUPACbis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22O3S/c13-1(14)3(17,18)7(25,26)11(33,8(27,28)4(1,19)20)36-38(35)37-12(34)9(29,30)5(21,22)2(15,16)6(23,24)10(12,31)32
InChIKeyOTSUMRLMKSZCMT-UHFFFAOYSA-N
MW642.15 g/mol
LogP6.31
Rot. Bonds4

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

bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (PubChem CID 87155434) has the molecular formula C12F22O3S and a molecular weight of 642.15 g/mol. Its IUPAC name is bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.

Molecular Properties

Compound Namebis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
PubChem CID87155434
Molecular FormulaC12F22O3S
Molecular Weight642.15 g/mol
Exact Mass641.92
IUPAC Namebis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite
SMILESO=S(OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22O3S/c13-1(14)3(17,18)7(25,26)11(33,8(27,28)4(1,19)20)36-38(35)37-12(34)9(29,30)5(21,22)2(15,16)6(23,24)10(12,31)32
InChIKeyOTSUMRLMKSZCMT-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The IUPAC name of bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite (CID 87155434) is bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite.
What is the SMILES notation for bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The canonical SMILES for bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is O=S(OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
The InChIKey is OTSUMRLMKSZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F22O3S/c13-1(14)3(17,18)7(25,26)11(33,8(27,28)4(1,19)20)36-38(35)37-12(34)9(29,30)5(21,22)2(15,16)6(23,24)10(12,31)32.
What are the key properties of bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite?
bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite has a molecular weight of 642.15 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfite is sourced from PubChem (CID 87155434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).