5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran

C15H10FNO4S — CID 11313200

IUPAC5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran
SMILESCOc1coc2cc([N+](=O)[O-])c(Sc3ccc(F)cc3)cc12
InChIInChI=1S/C15H10FNO4S/c1-20-14-8-21-13-7-12(17(18)19)15(6-11(13)14)22-10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyCOPOUVBMSXHQFE-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.64
Rot. Bonds4

About 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran

5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran (PubChem CID 11313200) has the molecular formula C15H10FNO4S and a molecular weight of 319.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran
PubChem CID11313200
Molecular FormulaC15H10FNO4S
Molecular Weight319.31 g/mol
Exact Mass319.03
IUPAC Name5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran
SMILESCOc1coc2cc([N+](=O)[O-])c(Sc3ccc(F)cc3)cc12
InChIInChI=1S/C15H10FNO4S/c1-20-14-8-21-13-7-12(17(18)19)15(6-11(13)14)22-10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyCOPOUVBMSXHQFE-UHFFFAOYSA-N
XLogP4.64
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran (CID 11313200) is 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran is COc1coc2cc([N+](=O)[O-])c(Sc3ccc(F)cc3)cc12.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran?
The InChIKey is COPOUVBMSXHQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO4S/c1-20-14-8-21-13-7-12(17(18)19)15(6-11(13)14)22-10-4-2-9(16)3-5-10/h2-8H,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran?
5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran has a molecular weight of 319.31 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran is sourced from PubChem (CID 11313200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).