[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate

C13H16F3NO5S — CID 10926320

IUPAC[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO3S.C2HF3O2/c12-8-6-10(13)7-9-16(14,15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,7,9-10,13H,6,8,12H2;(H,6,7)/b9-7+;/t10-;/m1./s1
InChIKeyMDWWQWVPXNYYJS-NZPHSXCUSA-N
MW355.33 g/mol
LogP-0.73
Rot. Bonds5

About [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate

[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate (PubChem CID 10926320) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
PubChem CID10926320
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Name[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO3S.C2HF3O2/c12-8-6-10(13)7-9-16(14,15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,7,9-10,13H,6,8,12H2;(H,6,7)/b9-7+;/t10-;/m1./s1
InChIKeyMDWWQWVPXNYYJS-NZPHSXCUSA-N
XLogP-0.73
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
CID 88513820
CID 88513820
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
CID 10400852
(E)-1-(benzenesulfonyl)-4,4-dimethylhept-1-en-6-yn-3-ol
CID 101073794
(4-acetylphenyl)methylazanium;2,2,2-trifluoroacetate
CID 87296912
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
CID 10015355
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate (CID 10926320) is [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MDWWQWVPXNYYJS-NZPHSXCUSA-N. The full InChI is InChI=1S/C11H15NO3S.C2HF3O2/c12-8-6-10(13)7-9-16(14,15)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,7,9-10,13H,6,8,12H2;(H,6,7)/b9-7+;/t10-;/m1./s1.
What are the key properties of [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate?
[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 355.33 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10926320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).