N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide

C11H10F15NO2S — CID 19931111

IUPACN-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F15NO2S/c1-2-3-4-27-30(28,29)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h27H,2-4H2,1H3
InChIKeyZMWVVTKVBBKDDH-UHFFFAOYSA-N
MW505.24 g/mol
LogP5.04
Rot. Bonds10

About N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide

N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide (PubChem CID 19931111) has the molecular formula C11H10F15NO2S and a molecular weight of 505.24 g/mol. Its IUPAC name is N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide
PubChem CID19931111
Molecular FormulaC11H10F15NO2S
Molecular Weight505.24 g/mol
Exact Mass505.02
IUPAC NameN-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F15NO2S/c1-2-3-4-27-30(28,29)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h27H,2-4H2,1H3
InChIKeyZMWVVTKVBBKDDH-UHFFFAOYSA-N
XLogP5.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 55.04
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 N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide?
The IUPAC name of N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide (CID 19931111) is N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide.
What is the SMILES notation for N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide?
The canonical SMILES for N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide is CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide?
The InChIKey is ZMWVVTKVBBKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F15NO2S/c1-2-3-4-27-30(28,29)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h27H,2-4H2,1H3.
What are the key properties of N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide?
N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide has a molecular weight of 505.24 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonamide is sourced from PubChem (CID 19931111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).