2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid

C9H6F3NO5S — CID 1313150

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyYRJUVGJXBGUUER-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.81
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (PubChem CID 1313150) has the molecular formula C9H6F3NO5S and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid
PubChem CID1313150
Molecular FormulaC9H6F3NO5S
Molecular Weight297.21 g/mol
Exact Mass296.99
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid
SMILESO=C(O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyYRJUVGJXBGUUER-UHFFFAOYSA-N
XLogP1.81
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
(4-Methylphenyl)[2-nitro-4-(trifluoromethyl)phenyl]dioxo-lambda~6~-sulfane
CID 2819983
Hydroxy(2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl)azane oxide
CID 236551
4-Methylsulfonyl-3-nitrobenzotrifluoride
CID 1802010
[(3-Nitrobenzyl)thio]acetic acid
CID 869078
[(2-Nitrophenyl)sulfonyl]acetic acid
CID 726917
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (CID 1313150) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid is O=C(O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid?
The InChIKey is YRJUVGJXBGUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid has a molecular weight of 297.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid is sourced from PubChem (CID 1313150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).