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

C10H8F3NO4S — CID 2727800

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8F3NO4S/c1-5(9(15)16)19-8-3-2-6(10(11,12)13)4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyAMGDAWCPIHWVDF-UHFFFAOYSA-N
MW295.24 g/mol
LogP3.18
Rot. Bonds4

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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 2727800) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID2727800
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8F3NO4S/c1-5(9(15)16)19-8-3-2-6(10(11,12)13)4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyAMGDAWCPIHWVDF-UHFFFAOYSA-N
XLogP3.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 53.18
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 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 2727800) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is AMGDAWCPIHWVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-5(9(15)16)19-8-3-2-6(10(11,12)13)4-7(8)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 295.24 g/mol, XLogP of 3.18, 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]sulfanylpropanoic acid is sourced from PubChem (CID 2727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).