4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

C15H14F3NO7S — CID 23001383

IUPAC4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)c1ccco1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO5S.C2HF3O2/c14-11(13(15)12-2-1-7-19-12)8-9-3-5-10(6-4-9)20(16,17)18;3-2(4,5)1(6)7/h1-7,11H,8,14H2,(H,16,17,18);(H,6,7)
InChIKeyFLHRDMRVOBSMNN-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.91
Rot. Bonds5

About 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 23001383) has the molecular formula C15H14F3NO7S and a molecular weight of 409.34 g/mol. Its IUPAC name is 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID23001383
Molecular FormulaC15H14F3NO7S
Molecular Weight409.34 g/mol
Exact Mass409.04
IUPAC Name4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)c1ccco1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13NO5S.C2HF3O2/c14-11(13(15)12-2-1-7-19-12)8-9-3-5-10(6-4-9)20(16,17)18;3-2(4,5)1(6)7/h1-7,11H,8,14H2,(H,16,17,18);(H,6,7)
InChIKeyFLHRDMRVOBSMNN-UHFFFAOYSA-N
XLogP1.91
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
furan-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 157143973
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
2-amino-1-(furan-2-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 67572828
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
CID 70366843
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (CID 23001383) is 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)c1ccco1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FLHRDMRVOBSMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S.C2HF3O2/c14-11(13(15)12-2-1-7-19-12)8-9-3-5-10(6-4-9)20(16,17)18;3-2(4,5)1(6)7/h1-7,11H,8,14H2,(H,16,17,18);(H,6,7).
What are the key properties of 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 409.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(furan-2-yl)-3-oxopropyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23001383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).