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

C9H6F3NO4S — CID 699514

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
InChIKeyUKWVKDJZWQVZEH-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.79
Rot. Bonds4

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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 699514) has the molecular formula C9H6F3NO4S and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID699514
Molecular FormulaC9H6F3NO4S
Molecular Weight281.21 g/mol
Exact Mass281.00
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
InChIKeyUKWVKDJZWQVZEH-UHFFFAOYSA-N
XLogP2.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.79
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]sulfanylacetic 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

alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
2-[(2-Nitrophenyl)thio]acetic acid
CID 807911
3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048
4-Methylsulfonyl-3-nitrobenzotrifluoride
CID 1802010
[(3-Nitrobenzyl)thio]acetic acid
CID 869078
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-((2-Fluoro-6-nitrophenyl)sulfanyl)acetic acid
CID 68757139

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 699514) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is UKWVKDJZWQVZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 281.21 g/mol, XLogP of 2.79, 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]sulfanylacetic acid is sourced from PubChem (CID 699514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).