2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid

C9H10F5NO2S — CID 66523517

IUPAC2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C9H10F5NO2S/c10-18(11,12,13,14)7-3-1-6(2-4-7)5-8(15)9(16)17/h1-4,8H,5,15H2,(H,16,17)
InChIKeyAOHKRFDNEZJUEK-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.30
Rot. Bonds4

About 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid

2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid (PubChem CID 66523517) has the molecular formula C9H10F5NO2S and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid
PubChem CID66523517
Molecular FormulaC9H10F5NO2S
Molecular Weight291.24 g/mol
Exact Mass291.04
IUPAC Name2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C9H10F5NO2S/c10-18(11,12,13,14)7-3-1-6(2-4-7)5-8(15)9(16)17/h1-4,8H,5,15H2,(H,16,17)
InChIKeyAOHKRFDNEZJUEK-UHFFFAOYSA-N
XLogP3.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid (CID 66523517) is 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid is NC(Cc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid?
The InChIKey is AOHKRFDNEZJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5NO2S/c10-18(11,12,13,14)7-3-1-6(2-4-7)5-8(15)9(16)17/h1-4,8H,5,15H2,(H,16,17).
What are the key properties of 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid?
2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid has a molecular weight of 291.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 66523517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).