2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

C20H12FNO5S — CID 45318774

IUPAC2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12FNO5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,(H,24,25)
InChIKeyGLMLLBRYMCXHKJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid

2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (PubChem CID 45318774) has the molecular formula C20H12FNO5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
PubChem CID45318774
Molecular FormulaC20H12FNO5S
Molecular Weight397.38 g/mol
Exact Mass397.04
IUPAC Name2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12FNO5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,(H,24,25)
InChIKeyGLMLLBRYMCXHKJ-UHFFFAOYSA-N
XLogP4.81
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
2-[4-(tert-butylamino)-3-nitrobenzoyl]benzoic acid
CID 45319731
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
6-(2-fluorophenyl)sulfanyl-5-nitropyridine-2-carboxylic acid
CID 114404746
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid (CID 45318774) is 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
The InChIKey is GLMLLBRYMCXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,(H,24,25).
What are the key properties of 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid?
2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)sulfanyl-3-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 45318774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).