[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate

C26H21NO5S — CID 25387495

IUPAC[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
SMILESO=C(O/C(=C1\CCC[C@@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO5S/c28-24-20(14-9-17-23(24)33-22-16-8-7-15-21(22)27(30)31)25(18-10-3-1-4-11-18)32-26(29)19-12-5-2-6-13-19/h1-8,10-13,15-16,23H,9,14,17H2/b25-20+/t23-/m1/s1
InChIKeyZYQYSMCGCBPNAP-JHZJBCQPSA-N
MW459.52 g/mol
LogP6.08
Rot. Bonds6

About [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate

[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate (PubChem CID 25387495) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
PubChem CID25387495
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
SMILESO=C(O/C(=C1\CCC[C@@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO5S/c28-24-20(14-9-17-23(24)33-22-16-8-7-15-21(22)27(30)31)25(18-10-3-1-4-11-18)32-26(29)19-12-5-2-6-13-19/h1-8,10-13,15-16,23H,9,14,17H2/b25-20+/t23-/m1/s1
InChIKeyZYQYSMCGCBPNAP-JHZJBCQPSA-N
XLogP6.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 7392520
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CID 3453061
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
[[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclohex-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
CID 4229500
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
CID 39920908
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
benzoyl 2,5-dinitrobenzoate
CID 134916365
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
CID 13110656

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate?
The IUPAC name of [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate (CID 25387495) is [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate.
What is the SMILES notation for [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate?
The canonical SMILES for [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate is O=C(O/C(=C1\CCC[C@@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate?
The InChIKey is ZYQYSMCGCBPNAP-JHZJBCQPSA-N. The full InChI is InChI=1S/C26H21NO5S/c28-24-20(14-9-17-23(24)33-22-16-8-7-15-21(22)27(30)31)25(18-10-3-1-4-11-18)32-26(29)19-12-5-2-6-13-19/h1-8,10-13,15-16,23H,9,14,17H2/b25-20+/t23-/m1/s1.
What are the key properties of [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate?
[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate has a molecular weight of 459.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate is sourced from PubChem (CID 25387495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).