2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid

C15H7F4NO5S — CID 2800836

IUPAC2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H7F4NO5S/c16-10-9(15(22)23)11(17)13(19)14(12(10)18)26-5-8(21)6-2-1-3-7(4-6)20(24)25/h1-4H,5H2,(H,22,23)
InChIKeyLVYGONAUOFBCRI-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.82
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid

2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2800836) has the molecular formula C15H7F4NO5S and a molecular weight of 389.28 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2800836
Molecular FormulaC15H7F4NO5S
Molecular Weight389.28 g/mol
Exact Mass389.00
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H7F4NO5S/c16-10-9(15(22)23)11(17)13(19)14(12(10)18)26-5-8(21)6-2-1-3-7(4-6)20(24)25/h1-4H,5H2,(H,22,23)
InChIKeyLVYGONAUOFBCRI-UHFFFAOYSA-N
XLogP3.82
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299398
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid (CID 2800836) is 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is LVYGONAUOFBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4NO5S/c16-10-9(15(22)23)11(17)13(19)14(12(10)18)26-5-8(21)6-2-1-3-7(4-6)20(24)25/h1-4H,5H2,(H,22,23).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid?
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 389.28 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2800836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).