S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate

C14H5F14NO2S — CID 91721170

IUPACS-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESO=C(Nc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H5F14NO2S/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-3-1-2-4-6(5)32-8(31)10(17,18)12(21,22)14(26,27)28/h1-4H,(H,29,30)
InChIKeyIYPCMRZEADVPHK-UHFFFAOYSA-N
MW517.24 g/mol
LogP5.91
Rot. Bonds6

About S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate

S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate (PubChem CID 91721170) has the molecular formula C14H5F14NO2S and a molecular weight of 517.24 g/mol. Its IUPAC name is S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate.

Molecular Properties

Compound NameS-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate
PubChem CID91721170
Molecular FormulaC14H5F14NO2S
Molecular Weight517.24 g/mol
Exact Mass516.98
IUPAC NameS-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESO=C(Nc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H5F14NO2S/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-3-1-2-4-6(5)32-8(31)10(17,18)12(21,22)14(26,27)28/h1-4H,(H,29,30)
InChIKeyIYPCMRZEADVPHK-UHFFFAOYSA-N
XLogP5.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.24
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-N-[2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
CID 4077005
N-(2-acetamidophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 167946081
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(2-hydroxyphenyl)heptanamide
CID 4292897
S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
CID 91716683
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(2-fluorophenyl)heptanamide
CID 3121130
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(2-fluorophenyl)hexanediamide
CID 4123319
N-(2-ethoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 4608995
2,2,3,3,4,4,4-heptafluoro-N-[2-(3-phenylpropanoylamino)phenyl]butanamide
CID 177391846
2,2,3,3,4,4,4-heptafluoro-N-[2-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl]butanamide
CID 91744876
N-(3-amino-1,4-dioxonaphthalen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3653766
N,N'-bis(2-ethylphenyl)-2,2,3,3,4,4,5,5-octafluorohexanediamide
CID 5203478

Frequently Asked Questions

What is the IUPAC name of S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate?
The IUPAC name of S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate (CID 91721170) is S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate.
What is the SMILES notation for S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate?
The canonical SMILES for S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate is O=C(Nc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate?
The InChIKey is IYPCMRZEADVPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F14NO2S/c15-9(16,11(19,20)13(23,24)25)7(30)29-5-3-1-2-4-6(5)32-8(31)10(17,18)12(21,22)14(26,27)28/h1-4H,(H,29,30).
What are the key properties of S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate?
S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate has a molecular weight of 517.24 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate is sourced from PubChem (CID 91721170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).