1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide

C16H14F9NO2S — CID 101344890

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide
SMILESO=S(=O)(NCC/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-6,8-10,26H,7,11H2/b2-1+,8-4+
InChIKeyYJRDORMKFKWYJX-AIWOWGKTSA-N
MW455.34 g/mol
LogP4.99
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide (PubChem CID 101344890) has the molecular formula C16H14F9NO2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide
PubChem CID101344890
Molecular FormulaC16H14F9NO2S
Molecular Weight455.34 g/mol
Exact Mass455.06
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide
SMILESO=S(=O)(NCC/C=C/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-6,8-10,26H,7,11H2/b2-1+,8-4+
InChIKeyYJRDORMKFKWYJX-AIWOWGKTSA-N
XLogP4.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.99
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
CID 57352625
CID 57352622
CID 57352622
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
CID 125475043
N-(2-ethenoxyethyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 18759484
N-benzyl-1,1,2,2,3,3,4,4,6,6,6-undecafluoro-5,5-bis(trifluoromethyl)hexane-1-sulfonamide
CID 171042044
N-[(E)-4-phenylbut-3-enyl]butane-1-sulfonamide
CID 110667617
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
sodium 2-[(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl]benzenesulfonate
CID 23664967
[(3Z)-octa-1,3-dienyl]benzene
CID 154692518

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide (CID 101344890) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide is O=S(=O)(NCC/C=C/C=C/c1ccccc1)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-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide?
The InChIKey is YJRDORMKFKWYJX-AIWOWGKTSA-N. The full InChI is InChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-6,8-10,26H,7,11H2/b2-1+,8-4+.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide has a molecular weight of 455.34 g/mol, XLogP of 4.99, 9 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-[(3E,5E)-6-phenylhexa-3,5-dienyl]butane-1-sulfonamide is sourced from PubChem (CID 101344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).