[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate

C13H9Cl3N2O6S — CID 23246752

IUPAC[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate
SMILESC[C@@]1(Cl)C(=O)C(Cl)=C/C(=N/OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Cl
InChIInChI=1S/C13H9Cl3N2O6S/c1-13(16)11(15)10(6-9(14)12(13)19)17-24-25(22,23)8-4-2-7(3-5-8)18(20)21/h2-6,11H,1H3/b17-10-/t11-,13+/m1/s1
InChIKeyRCWHKYOHTRZSDB-JYINORFOSA-N
MW427.65 g/mol
LogP2.97
Rot. Bonds4

About [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate

[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate (PubChem CID 23246752) has the molecular formula C13H9Cl3N2O6S and a molecular weight of 427.65 g/mol. Its IUPAC name is [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate
PubChem CID23246752
Molecular FormulaC13H9Cl3N2O6S
Molecular Weight427.65 g/mol
Exact Mass425.92
IUPAC Name[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate
SMILESC[C@@]1(Cl)C(=O)C(Cl)=C/C(=N/OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Cl
InChIInChI=1S/C13H9Cl3N2O6S/c1-13(16)11(15)10(6-9(14)12(13)19)17-24-25(22,23)8-4-2-7(3-5-8)18(20)21/h2-6,11H,1H3/b17-10-/t11-,13+/m1/s1
InChIKeyRCWHKYOHTRZSDB-JYINORFOSA-N
XLogP2.97
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.65
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_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

[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
CID 6063235
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
[(5,5,6-trichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-nitrobenzoate
CID 74027991
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
CID 70381437
CID 70381437
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[(Z)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124349

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate?
The IUPAC name of [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate (CID 23246752) is [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate is C[C@@]1(Cl)C(=O)C(Cl)=C/C(=N/OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Cl.
What is the InChIKey of [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate?
The InChIKey is RCWHKYOHTRZSDB-JYINORFOSA-N. The full InChI is InChI=1S/C13H9Cl3N2O6S/c1-13(16)11(15)10(6-9(14)12(13)19)17-24-25(22,23)8-4-2-7(3-5-8)18(20)21/h2-6,11H,1H3/b17-10-/t11-,13+/m1/s1.
What are the key properties of [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate?
[(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate has a molecular weight of 427.65 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(5R,6R)-3,5,6-trichloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]amino] 4-nitrobenzenesulfonate is sourced from PubChem (CID 23246752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).