4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate

C17H12FNO4S — CID 2188535

IUPAC4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate
SMILESO=C(OCC=C=CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO4S/c18-14-5-3-13(4-6-14)17(20)23-11-1-2-12-24-16-9-7-15(8-10-16)19(21)22/h1,3-10,12H,11H2
InChIKeyJRSNEIMBQMLKFP-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.35
Rot. Bonds6

About 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate

4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate (PubChem CID 2188535) has the molecular formula C17H12FNO4S and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate
PubChem CID2188535
Molecular FormulaC17H12FNO4S
Molecular Weight345.35 g/mol
Exact Mass345.05
IUPAC Name4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate
SMILESO=C(OCC=C=CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO4S/c18-14-5-3-13(4-6-14)17(20)23-11-1-2-12-24-16-9-7-15(8-10-16)19(21)22/h1,3-10,12H,11H2
InChIKeyJRSNEIMBQMLKFP-UHFFFAOYSA-N
XLogP4.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.35
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 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate?
The IUPAC name of 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate (CID 2188535) is 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate?
The canonical SMILES for 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate is O=C(OCC=C=CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate?
The InChIKey is JRSNEIMBQMLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4S/c18-14-5-3-13(4-6-14)17(20)23-11-1-2-12-24-16-9-7-15(8-10-16)19(21)22/h1,3-10,12H,11H2.
What are the key properties of 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate?
4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate has a molecular weight of 345.35 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfanylbuta-2,3-dienyl 4-fluorobenzoate is sourced from PubChem (CID 2188535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).