benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane

C29H21AlCl8N4O6S2 — CID 162095570

IUPACbenzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane
SMILESClCCl.Cl[Al](Cl)Cl.N#Cc1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.N#Cc1ccccc1.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChIInChI=1S/C14H9ClN2O3S.C7H5Cl2NO3S.C7H5N.CH2Cl2.Al.3ClH/c15-12-6-5-11(7-13(12)21(17,19)20)14(18)10-3-1-9(8-16)2-4-10;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;8-6-7-4-2-1-3-5-7;2-1-3;;;;/h1-7H,(H2,17,19,20);1-3H,(H2,10,12,13);1-5H;1H2;;3*1H/q;;;;+3;;;/p-3
InChIKeyZEEZARJTCPYHLM-UHFFFAOYSA-K
MW896.25 g/mol
LogP8.12
Rot. Bonds5

About benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane

benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane (PubChem CID 162095570) has the molecular formula C29H21AlCl8N4O6S2 and a molecular weight of 896.25 g/mol. Its IUPAC name is benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane.

Molecular Properties

Compound Namebenzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane
PubChem CID162095570
Molecular FormulaC29H21AlCl8N4O6S2
Molecular Weight896.25 g/mol
Exact Mass891.82
IUPAC Namebenzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane
SMILESClCCl.Cl[Al](Cl)Cl.N#Cc1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.N#Cc1ccccc1.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl
InChIInChI=1S/C14H9ClN2O3S.C7H5Cl2NO3S.C7H5N.CH2Cl2.Al.3ClH/c15-12-6-5-11(7-13(12)21(17,19)20)14(18)10-3-1-9(8-16)2-4-10;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;8-6-7-4-2-1-3-5-7;2-1-3;;;;/h1-7H,(H2,17,19,20);1-3H,(H2,10,12,13);1-5H;1H2;;3*1H/q;;;;+3;;;/p-3
InChIKeyZEEZARJTCPYHLM-UHFFFAOYSA-K
XLogP8.12
TPSA202.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.25
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene
CID 157195250
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
2-chloro-5-(3-phenyl-1H-indole-6-carbonyl)benzenesulfonamide
CID 58107485
tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane
CID 160504234
2-chloro-5-(2-fluoro-6-phenylbenzoyl)benzenesulfonamide
CID 141249458

Frequently Asked Questions

What is the IUPAC name of benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane?
The IUPAC name of benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane (CID 162095570) is benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane.
What is the SMILES notation for benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane?
The canonical SMILES for benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane is ClCCl.Cl[Al](Cl)Cl.N#Cc1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.N#Cc1ccccc1.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.
What is the InChIKey of benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane?
The InChIKey is ZEEZARJTCPYHLM-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H9ClN2O3S.C7H5Cl2NO3S.C7H5N.CH2Cl2.Al.3ClH/c15-12-6-5-11(7-13(12)21(17,19)20)14(18)10-3-1-9(8-16)2-4-10;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;8-6-7-4-2-1-3-5-7;2-1-3;;;;/h1-7H,(H2,17,19,20);1-3H,(H2,10,12,13);1-5H;1H2;;3*1H/q;;;;+3;;;/p-3.
What are the key properties of benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane?
benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane has a molecular weight of 896.25 g/mol, XLogP of 8.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane is sourced from PubChem (CID 162095570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).