N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C12H16F9NO2S — CID 102225000

IUPACN-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)22-8-6-4-2-1-3-5-7-8/h8,22H,1-7H2
InChIKeyIQHFWDNZUPFZQI-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.44
Rot. Bonds5

About N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 102225000) has the molecular formula C12H16F9NO2S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID102225000
Molecular FormulaC12H16F9NO2S
Molecular Weight409.31 g/mol
Exact Mass409.08
IUPAC NameN-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9NO2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)22-8-6-4-2-1-3-5-7-8/h8,22H,1-7H2
InChIKeyIQHFWDNZUPFZQI-UHFFFAOYSA-N
XLogP4.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 102225000) is N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=S(=O)(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is IQHFWDNZUPFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F9NO2S/c13-9(14,11(17,18)19)10(15,16)12(20,21)25(23,24)22-8-6-4-2-1-3-5-7-8/h8,22H,1-7H2.
What are the key properties of N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 409.31 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 102225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).