[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H10F9NO3S — CID 102108151

IUPAC[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCN(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO3S/c1-22(2)7-3-5-8(6-4-7)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-6H,1-2H3
InChIKeyPYKVOGIGEBVLSI-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.89
Rot. Bonds6

About [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 102108151) has the molecular formula C12H10F9NO3S and a molecular weight of 419.27 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID102108151
Molecular FormulaC12H10F9NO3S
Molecular Weight419.27 g/mol
Exact Mass419.02
IUPAC Name[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCN(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO3S/c1-22(2)7-3-5-8(6-4-7)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-6H,1-2H3
InChIKeyPYKVOGIGEBVLSI-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonamide, N-(4-hydroxyphenyl)-N-methyl-
CID 198964
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CID 57387557
4-Acetamidophenyl nonafluorobutane-1-sulfonate
CID 5064701
2-fluoro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 2369671
N-[4-(trifluoromethylsulfonyloxy)phenyl]acetamide
CID 11818402
Phenol, 4-(dimethylamino)-, hydrogen sulfate (ester)
CID 15164822
3-N,N-dimethylaminophenyl triflate
CID 18788716
1-(Dimethylamino)-4-fluorosulfonyloxybenzene
CID 86104490
[4-(Pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate
CID 11151445
Trifluoromethanesulfonic acid 4-morpholinophenyl ester
CID 11404136
[2-[[4-(Dimethylamino)phenyl]-di(propan-2-yl)silyl]phenyl] trifluoromethanesulfonate
CID 102031442
(4-Methoxyphenyl)-trimethylazanium;trifluoromethanesulfonate
CID 162413627

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 102108151) is [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CN(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is PYKVOGIGEBVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO3S/c1-22(2)7-3-5-8(6-4-7)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-6H,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 419.27 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 102108151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).