2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid

C11H11FN2O4S — CID 103063366

IUPAC2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC2CCSC2)cc1F
InChIInChI=1S/C11H11FN2O4S/c12-8-4-9(13-6-1-2-19-5-6)10(14(17)18)3-7(8)11(15)16/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyYJUGLERJOQJTLZ-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.35
Rot. Bonds4

About 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid

2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid (PubChem CID 103063366) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
PubChem CID103063366
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC2CCSC2)cc1F
InChIInChI=1S/C11H11FN2O4S/c12-8-4-9(13-6-1-2-19-5-6)10(14(17)18)3-7(8)11(15)16/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyYJUGLERJOQJTLZ-UHFFFAOYSA-N
XLogP2.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106213880
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
4-fluoro-3-(thiolan-3-ylamino)benzamide
CID 43700954
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid (CID 103063366) is 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(NC2CCSC2)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid?
The InChIKey is YJUGLERJOQJTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c12-8-4-9(13-6-1-2-19-5-6)10(14(17)18)3-7(8)11(15)16/h3-4,6,13H,1-2,5H2,(H,15,16).
What are the key properties of 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid?
2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103063366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).