1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride

C12H2F24O2S — CID 89466589

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C12H2F24O2S/c13-1(2(14)15)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)39(36,37)38/h1-2H
InChIKeyBXGWWLJNABMNQZ-UHFFFAOYSA-N
MW666.16 g/mol
LogP7.20
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride (PubChem CID 89466589) has the molecular formula C12H2F24O2S and a molecular weight of 666.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride
PubChem CID89466589
Molecular FormulaC12H2F24O2S
Molecular Weight666.16 g/mol
Exact Mass665.94
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C12H2F24O2S/c13-1(2(14)15)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)39(36,37)38/h1-2H
InChIKeyBXGWWLJNABMNQZ-UHFFFAOYSA-N
XLogP7.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.16
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride (CID 89466589) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride?
The InChIKey is BXGWWLJNABMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F24O2S/c13-1(2(14)15)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)39(36,37)38/h1-2H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride has a molecular weight of 666.16 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12-tricosafluorododecane-1-sulfonyl fluoride is sourced from PubChem (CID 89466589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).