[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene

C21H13ClF3N3O5S — CID 158946878

IUPAC[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
SMILESN#CC(=NOS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9ClN2O3S.C7H4F3NO2/c15-12-8-6-11(7-9-12)14(10-16)17-20-21(18,19)13-4-2-1-3-5-13;8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-9H;1-4H
InChIKeyJKXWDGODZCJHFT-UHFFFAOYSA-N
MW511.87 g/mol
LogP5.59
Rot. Bonds5

About [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene

[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene (PubChem CID 158946878) has the molecular formula C21H13ClF3N3O5S and a molecular weight of 511.87 g/mol. Its IUPAC name is [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
PubChem CID158946878
Molecular FormulaC21H13ClF3N3O5S
Molecular Weight511.87 g/mol
Exact Mass511.02
IUPAC Name[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
SMILESN#CC(=NOS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9ClN2O3S.C7H4F3NO2/c15-12-8-6-11(7-9-12)14(10-16)17-20-21(18,19)13-4-2-1-3-5-13;8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-9H;1-4H
InChIKeyJKXWDGODZCJHFT-UHFFFAOYSA-N
XLogP5.59
TPSA122.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.87
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180
1-nitro-3-(trichloromethyl)benzene
CID 2777269
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98333782
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41034355
[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium
CID 6348260

Frequently Asked Questions

What is the IUPAC name of [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene (CID 158946878) is [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene is N#CC(=NOS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.O=[N+]([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene?
The InChIKey is JKXWDGODZCJHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S.C7H4F3NO2/c15-12-8-6-11(7-9-12)14(10-16)17-20-21(18,19)13-4-2-1-3-5-13;8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-9H;1-4H.
What are the key properties of [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene?
[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene has a molecular weight of 511.87 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).