4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid

C14H8F3NO4S — CID 91878576

IUPAC4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)23-10-4-2-9(3-5-10)18(21)22/h1-7H,(H,19,20)
InChIKeyAXESEEXZIXLDFG-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.46
Rot. Bonds4

About 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid

4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid (PubChem CID 91878576) has the molecular formula C14H8F3NO4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
PubChem CID91878576
Molecular FormulaC14H8F3NO4S
Molecular Weight343.28 g/mol
Exact Mass343.01
IUPAC Name4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)23-10-4-2-9(3-5-10)18(21)22/h1-7H,(H,19,20)
InChIKeyAXESEEXZIXLDFG-UHFFFAOYSA-N
XLogP4.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.46
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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Related Compounds

4-(4-iodophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91877871
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
cesium;hydride;4-nitrobenzoic acid
CID 174438488
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid (CID 91878576) is 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
The InChIKey is AXESEEXZIXLDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO4S/c15-14(16,17)11-7-8(13(19)20)1-6-12(11)23-10-4-2-9(3-5-10)18(21)22/h1-7H,(H,19,20).
What are the key properties of 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid?
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid has a molecular weight of 343.28 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).