lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane

C50H47BrCl3F9LiN3O13S3 — CID 159442204

IUPAClithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane
SMILESC1CCOC1.FC(F)(F)Oc1ccc(Br)cc1.NS(=O)(=O)c1cc(C(=O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C=O)ccc1Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C14H11ClF3NO4S.C14H9ClF3NO4S.C7H4BrF3O.C7H6ClNO3S.C4H8O.C4H9.Li/c2*15-11-6-3-9(7-12(11)24(19,21)22)13(20)8-1-4-10(5-2-8)23-14(16,17)18;8-5-1-3-6(4-2-5)12-7(9,10)11;8-6-2-1-5(4-10)3-7(6)13(9,11)12;1-2-4-5-3-1;1-3-4-2;/h1-7,13,20H,(H2,19,21,22);1-7H,(H2,19,21,22);1-4H;1-4H,(H2,9,11,12);1-4H2;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyZXEPCYUHYBQJPQ-UHFFFAOYSA-N
MW1358.32 g/mol
LogP9.65
Rot. Bonds12

About lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane

lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane (PubChem CID 159442204) has the molecular formula C50H47BrCl3F9LiN3O13S3 and a molecular weight of 1358.32 g/mol. Its IUPAC name is lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane.

Molecular Properties

Compound Namelithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane
PubChem CID159442204
Molecular FormulaC50H47BrCl3F9LiN3O13S3
Molecular Weight1358.32 g/mol
Exact Mass1355.05
IUPAC Namelithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane
SMILESC1CCOC1.FC(F)(F)Oc1ccc(Br)cc1.NS(=O)(=O)c1cc(C(=O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C=O)ccc1Cl.[CH2-]CCC.[Li+]
InChIInChI=1S/C14H11ClF3NO4S.C14H9ClF3NO4S.C7H4BrF3O.C7H6ClNO3S.C4H8O.C4H9.Li/c2*15-11-6-3-9(7-12(11)24(19,21)22)13(20)8-1-4-10(5-2-8)23-14(16,17)18;8-5-1-3-6(4-2-5)12-7(9,10)11;8-6-2-1-5(4-10)3-7(6)13(9,11)12;1-2-4-5-3-1;1-3-4-2;/h1-7,13,20H,(H2,19,21,22);1-7H,(H2,19,21,22);1-4H;1-4H,(H2,9,11,12);1-4H2;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyZXEPCYUHYBQJPQ-UHFFFAOYSA-N
XLogP9.65
TPSA271.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.32
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane with MolForge

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Related Compounds

lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane
CID 158872015
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one
CID 100816799
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549

Frequently Asked Questions

What is the IUPAC name of lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane?
The IUPAC name of lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane (CID 159442204) is lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane.
What is the SMILES notation for lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane?
The canonical SMILES for lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane is C1CCOC1.FC(F)(F)Oc1ccc(Br)cc1.NS(=O)(=O)c1cc(C(=O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(O)c2ccc(OC(F)(F)F)cc2)ccc1Cl.NS(=O)(=O)c1cc(C=O)ccc1Cl.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane?
The InChIKey is ZXEPCYUHYBQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4S.C14H9ClF3NO4S.C7H4BrF3O.C7H6ClNO3S.C4H8O.C4H9.Li/c2*15-11-6-3-9(7-12(11)24(19,21)22)13(20)8-1-4-10(5-2-8)23-14(16,17)18;8-5-1-3-6(4-2-5)12-7(9,10)11;8-6-2-1-5(4-10)3-7(6)13(9,11)12;1-2-4-5-3-1;1-3-4-2;/h1-7,13,20H,(H2,19,21,22);1-7H,(H2,19,21,22);1-4H;1-4H,(H2,9,11,12);1-4H2;1,3-4H2,2H3;/q;;;;;-1;+1.
What are the key properties of lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane?
lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane has a molecular weight of 1358.32 g/mol, XLogP of 9.65, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane is sourced from PubChem (CID 159442204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).