3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid

C10H12FNO3S — CID 59874431

IUPAC3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid
SMILESCc1ccc(C(CS(=O)O)C(N)=O)c(F)c1
InChIInChI=1S/C10H12FNO3S/c1-6-2-3-7(9(11)4-6)8(10(12)13)5-16(14)15/h2-4,8H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyIYSAOFYKSOPKOJ-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid

3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid (PubChem CID 59874431) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid
PubChem CID59874431
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid
SMILESCc1ccc(C(CS(=O)O)C(N)=O)c(F)c1
InChIInChI=1S/C10H12FNO3S/c1-6-2-3-7(9(11)4-6)8(10(12)13)5-16(14)15/h2-4,8H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyIYSAOFYKSOPKOJ-UHFFFAOYSA-N
XLogP0.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methylphenyl)butanedioic acid
CID 165450976
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
CID 145375682
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
1-(2-fluoro-4-methylphenyl)prop-2-en-1-ol
CID 115814697

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid (CID 59874431) is 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid is Cc1ccc(C(CS(=O)O)C(N)=O)c(F)c1.
What is the InChIKey of 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid?
The InChIKey is IYSAOFYKSOPKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-6-2-3-7(9(11)4-6)8(10(12)13)5-16(14)15/h2-4,8H,5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid?
3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid has a molecular weight of 245.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-fluoro-4-methylphenyl)-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 59874431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).