1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide

C9H14F7NO2S — CID 129294812

IUPAC1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide
SMILESCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F7NO2S/c1-2-3-4-5-6-17-20(18,19)9(15,16)7(10,11)8(12,13)14/h17H,2-6H2,1H3
InChIKeyISDXJTKWDUEPTF-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.28
Rot. Bonds8

About 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide

1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide (PubChem CID 129294812) has the molecular formula C9H14F7NO2S and a molecular weight of 333.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide
PubChem CID129294812
Molecular FormulaC9H14F7NO2S
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide
SMILESCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14F7NO2S/c1-2-3-4-5-6-17-20(18,19)9(15,16)7(10,11)8(12,13)14/h17H,2-6H2,1H3
InChIKeyISDXJTKWDUEPTF-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.28
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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Related Compounds

Volcano
CID 77797
1-Heptanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-
CID 111914
N-Ethyl perfluorohexylsulfonamide
CID 14661393
N-Ethyl perfluoropentane sulfonamide
CID 19931110
N-Ethyl-d5-perfluorooctanesulfonamide
CID 102145672
N-Propyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 14512906
N-Butylperfluorooctane-1-sulfonamide
CID 22149415
N-Hexylperfluorobutanesulfonamide
CID 85868528
N-Butyl-perfluorobutanesulfonamide
CID 86068657
N-dodecyl-1,1,1-trifluoromethanesulfonamide
CID 87227510
N-Hexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 22352711
Propyl perfluorohexane sulfonamide
CID 19931112

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide (CID 129294812) is 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide is CCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide?
The InChIKey is ISDXJTKWDUEPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F7NO2S/c1-2-3-4-5-6-17-20(18,19)9(15,16)7(10,11)8(12,13)14/h17H,2-6H2,1H3.
What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide?
1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide has a molecular weight of 333.27 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoro-N-hexylpropane-1-sulfonamide is sourced from PubChem (CID 129294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).