(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate

C15H7F2NO4S — CID 9455300

IUPAC(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H7F2NO4S/c16-9-2-4-13-8(5-9)6-14(23-13)15(19)22-12-7-10(17)1-3-11(12)18(20)21/h1-7H
InChIKeyYNTXYWVHKLCZPJ-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.31
Rot. Bonds3

About (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate

(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9455300) has the molecular formula C15H7F2NO4S and a molecular weight of 335.29 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9455300
Molecular FormulaC15H7F2NO4S
Molecular Weight335.29 g/mol
Exact Mass335.01
IUPAC Name(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H7F2NO4S/c16-9-2-4-13-8(5-9)6-14(23-13)15(19)22-12-7-10(17)1-3-11(12)18(20)21/h1-7H
InChIKeyYNTXYWVHKLCZPJ-UHFFFAOYSA-N
XLogP4.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
(5-fluoro-2-nitrophenyl) pyrazine-2-carboxylate
CID 52893814
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
(2-cyanophenyl) 1-benzothiophene-2-carboxylate
CID 9108672
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 55439102
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
CID 139568447

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate (CID 9455300) is (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate is O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cc2cc(F)ccc2s1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YNTXYWVHKLCZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F2NO4S/c16-9-2-4-13-8(5-9)6-14(23-13)15(19)22-12-7-10(17)1-3-11(12)18(20)21/h1-7H.
What are the key properties of (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate?
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9455300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).