[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate

C21H18FNO5S — CID 1241286

IUPAC[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
SMILESCC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18FNO5S/c1-21(2)11-17(24)19(29-16-9-7-15(8-10-16)23(26)27)18(12-21)28-20(25)13-3-5-14(22)6-4-13/h3-10H,11-12H2,1-2H3
InChIKeyRBJYGXLKCBYFJN-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.28
Rot. Bonds5

About [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate

[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate (PubChem CID 1241286) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
PubChem CID1241286
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
SMILESCC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18FNO5S/c1-21(2)11-17(24)19(29-16-9-7-15(8-10-16)23(26)27)18(12-21)28-20(25)13-3-5-14(22)6-4-13/h3-10H,11-12H2,1-2H3
InChIKeyRBJYGXLKCBYFJN-UHFFFAOYSA-N
XLogP5.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
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'}

Analyze [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The IUPAC name of [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate (CID 1241286) is [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate.
What is the SMILES notation for [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The canonical SMILES for [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate is CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The InChIKey is RBJYGXLKCBYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-21(2)11-17(24)19(29-16-9-7-15(8-10-16)23(26)27)18(12-21)28-20(25)13-3-5-14(22)6-4-13/h3-10H,11-12H2,1-2H3.
What are the key properties of [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
[5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate has a molecular weight of 415.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-2-(4-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate is sourced from PubChem (CID 1241286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).