1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide

C9H12F9NO2S — CID 129294815

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide
SMILESCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9NO2S/c1-2-3-4-5-19-22(20,21)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,2-5H2,1H3
InChIKeyNBWHMAWYYLAPNH-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.52
Rot. Bonds8

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide (PubChem CID 129294815) has the molecular formula C9H12F9NO2S and a molecular weight of 369.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide
PubChem CID129294815
Molecular FormulaC9H12F9NO2S
Molecular Weight369.25 g/mol
Exact Mass369.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide
SMILESCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F9NO2S/c1-2-3-4-5-19-22(20,21)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,2-5H2,1H3
InChIKeyNBWHMAWYYLAPNH-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide (CID 129294815) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide is CCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide?
The InChIKey is NBWHMAWYYLAPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9NO2S/c1-2-3-4-5-19-22(20,21)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide has a molecular weight of 369.25 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-pentylbutane-1-sulfonamide is sourced from PubChem (CID 129294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).