3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide

C9F18O3S — CID 134824357

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O3S/c10-1(11)2(12,13)4(16,17)6(20,21)8(24,25)30-31(28,29)9(26,27)7(22,23)5(18,19)3(1,14)15
InChIKeyZKSKIUGTCKBFNB-UHFFFAOYSA-N
MW530.13 g/mol
LogP4.98
Rot. Bonds

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide (PubChem CID 134824357) has the molecular formula C9F18O3S and a molecular weight of 530.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide
PubChem CID134824357
Molecular FormulaC9F18O3S
Molecular Weight530.13 g/mol
Exact Mass529.93
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O3S/c10-1(11)2(12,13)4(16,17)6(20,21)8(24,25)30-31(28,29)9(26,27)7(22,23)5(18,19)3(1,14)15
InChIKeyZKSKIUGTCKBFNB-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.13
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide (CID 134824357) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide is O=S1(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
The InChIKey is ZKSKIUGTCKBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18O3S/c10-1(11)2(12,13)4(16,17)6(20,21)8(24,25)30-31(28,29)9(26,27)7(22,23)5(18,19)3(1,14)15.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide has a molecular weight of 530.13 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoro-1-oxa-2λ6-thiacycloundecane 2,2-dioxide is sourced from PubChem (CID 134824357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).