(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid

C9H10FNO4S — CID 66512702

IUPAC(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(F)cc1[C@H](N)C(=O)O
InChIInChI=1S/C9H10FNO4S/c1-16(14,15)7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyQAALGCVJMWWEBR-QMMMGPOBSA-N
MW247.25 g/mol
LogP0.31
Rot. Bonds3

About (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid

(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid (PubChem CID 66512702) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
PubChem CID66512702
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(F)cc1[C@H](N)C(=O)O
InChIInChI=1S/C9H10FNO4S/c1-16(14,15)7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyQAALGCVJMWWEBR-QMMMGPOBSA-N
XLogP0.31
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2,5-difluoro-3-methylsulfonylphenyl)acetic acid
CID 117416606
2-amino-2-(2-methylsulfanyl-3-methylsulfonylphenyl)acetic acid
CID 117440393
(2S)-2-amino-2-(2-chloro-4-fluorophenyl)acetic acid
CID 66510702
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180
5-fluoro-2-methylsulfonylaniline
CID 22567345
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2-amino-2-(1-ethyl-6-fluoroindol-3-yl)acetic acid
CID 115073448
(2R)-2-amino-2-(2-amino-3,5-difluorophenyl)acetic acid
CID 130632470
2-(2,3-difluoro-4-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117419189
2-amino-3-(2,5-difluorophenyl)butanoic acid
CID 83909955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid (CID 66512702) is (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid is CS(=O)(=O)c1ccc(F)cc1[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid?
The InChIKey is QAALGCVJMWWEBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10FNO4S/c1-16(14,15)7-3-2-5(10)4-6(7)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid?
(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid has a molecular weight of 247.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 66512702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).