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

C15H11F3N2O6S2 — CID 3688950

IUPAC2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)
InChIKeyCGJGMHPJCLONAR-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.59
Rot. Bonds7

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

2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid (PubChem CID 3688950) has the molecular formula C15H11F3N2O6S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid
PubChem CID3688950
Molecular FormulaC15H11F3N2O6S2
Molecular Weight436.39 g/mol
Exact Mass436.00
IUPAC Name2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22)
InChIKeyCGJGMHPJCLONAR-UHFFFAOYSA-N
XLogP3.59
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(trifluoromethyl)phenyl]sulfamoyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid (CID 3688950) is 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid?
The InChIKey is CGJGMHPJCLONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O6S2/c16-15(17,18)9-2-1-3-10(6-9)19-28(25,26)11-4-5-13(27-8-14(21)22)12(7-11)20(23)24/h1-7,19H,8H2,(H,21,22).
What are the key properties of 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid?
2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid has a molecular weight of 436.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 3688950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).