3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid

C11H10F3NO4S — CID 66114365

IUPAC3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4S/c1-6(4-10(16)17)20-9-3-2-7(15(18)19)5-8(9)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyCANMINBGZKZGLB-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.57
Rot. Bonds5

About 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid

3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid (PubChem CID 66114365) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid
PubChem CID66114365
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4S/c1-6(4-10(16)17)20-9-3-2-7(15(18)19)5-8(9)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,16,17)
InChIKeyCANMINBGZKZGLB-UHFFFAOYSA-N
XLogP3.57
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid (CID 66114365) is 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is CANMINBGZKZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-6(4-10(16)17)20-9-3-2-7(15(18)19)5-8(9)11(12,13)14/h2-3,5-6H,4H2,1H3,(H,16,17).
What are the key properties of 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 309.27 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66114365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).