2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H4F7NO4S — CID 2800843

IUPAC2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1c(F)c(F)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C14H4F7NO4S/c15-8-7(13(23)24)9(16)11(18)12(10(8)17)27-6-2-1-4(14(19,20)21)3-5(6)22(25)26/h1-3H,(H,23,24)
InChIKeyXYHHSCJVXAKYAG-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.02
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 2800843) has the molecular formula C14H4F7NO4S and a molecular weight of 415.24 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID2800843
Molecular FormulaC14H4F7NO4S
Molecular Weight415.24 g/mol
Exact Mass414.97
IUPAC Name2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1c(F)c(F)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C14H4F7NO4S/c15-8-7(13(23)24)9(16)11(18)12(10(8)17)27-6-2-1-4(14(19,20)21)3-5(6)22(25)26/h1-3H,(H,23,24)
InChIKeyXYHHSCJVXAKYAG-UHFFFAOYSA-N
XLogP5.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic 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

2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 2800843) is 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(O)c1c(F)c(F)c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is XYHHSCJVXAKYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F7NO4S/c15-8-7(13(23)24)9(16)11(18)12(10(8)17)27-6-2-1-4(14(19,20)21)3-5(6)22(25)26/h1-3H,(H,23,24).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 415.24 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 2800843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).