2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

C10H5FN2O5S — CID 106921096

IUPAC2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Sc2ncco2)cc1F
InChIInChI=1S/C10H5FN2O5S/c11-6-4-8(19-10-12-1-2-18-10)7(13(16)17)3-5(6)9(14)15/h1-4H,(H,14,15)
InChIKeyHMWDHRBBNBKLKC-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.57
Rot. Bonds4

About 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid

2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (PubChem CID 106921096) has the molecular formula C10H5FN2O5S and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
PubChem CID106921096
Molecular FormulaC10H5FN2O5S
Molecular Weight284.22 g/mol
Exact Mass283.99
IUPAC Name2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Sc2ncco2)cc1F
InChIInChI=1S/C10H5FN2O5S/c11-6-4-8(19-10-12-1-2-18-10)7(13(16)17)3-5(6)9(14)15/h1-4H,(H,14,15)
InChIKeyHMWDHRBBNBKLKC-UHFFFAOYSA-N
XLogP2.57
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid (CID 106921096) is 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Sc2ncco2)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
The InChIKey is HMWDHRBBNBKLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O5S/c11-6-4-8(19-10-12-1-2-18-10)7(13(16)17)3-5(6)9(14)15/h1-4H,(H,14,15).
What are the key properties of 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid?
2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid has a molecular weight of 284.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 106921096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).