sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride

C78H98B2Br2Cl8N3NaO15SSn — CID 159338595

IUPACsodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride
SMILESC.C.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1.C=Cc1ccc(C(=O)O)c(Cl)c1.C=Cc1ccc(C(=O)OC)c(Cl)c1.CC1(C)OB(O)c2cc([NH3+])ccc21.COC(=O)c1ccc(Br)cc1Cl.N[N-]O.O=C(O)c1ccc(Br)cc1Cl.O=S(Cl)Cl.[Cl-].[Na+]
InChIInChI=1S/C19H18BClO3.C10H9ClO2.C9H12BNO2.C9H7ClO2.C8H6BrClO2.C7H4BrClO2.3C4H9.C2H3.2CH4.Cl2OS.ClH.H3N2O.Na.Sn/c1-4-12-5-7-14(17(21)10-12)18(22)11-13-6-8-15-16(9-13)20(23)24-19(15,2)3;1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-9(2)7-4-3-6(11)5-8(7)10(12)13-9;1-2-6-3-4-7(9(11)12)8(10)5-6;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;3*1-3-4-2;1-2;;;1-4(2)3;;1-2-3;;/h4-10,23H,1,11H2,2-3H3;3-6H,1H2,2H3;3-5,12H,11H2,1-2H3;2-5H,1H2,(H,11,12);2-4H,1H3;1-3H,(H,10,11);3*1,3-4H2,2H3;1H,2H2;2*1H4;;1H;3H,1H2;;/q;;;;;;;;;;;;;;-1;+1;
InChIKeyXXHQXCGKJBOUMQ-UHFFFAOYSA-N
MW1956.47 g/mol
LogP15.52
Rot. Bonds20

About sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride

sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride (PubChem CID 159338595) has the molecular formula C78H98B2Br2Cl8N3NaO15SSn and a molecular weight of 1956.47 g/mol. Its IUPAC name is sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride.

Molecular Properties

Compound Namesodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride
PubChem CID159338595
Molecular FormulaC78H98B2Br2Cl8N3NaO15SSn
Molecular Weight1956.47 g/mol
Exact Mass1951.17
IUPAC Namesodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride
SMILESC.C.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1.C=Cc1ccc(C(=O)O)c(Cl)c1.C=Cc1ccc(C(=O)OC)c(Cl)c1.CC1(C)OB(O)c2cc([NH3+])ccc21.COC(=O)c1ccc(Br)cc1Cl.N[N-]O.O=C(O)c1ccc(Br)cc1Cl.O=S(Cl)Cl.[Cl-].[Na+]
InChIInChI=1S/C19H18BClO3.C10H9ClO2.C9H12BNO2.C9H7ClO2.C8H6BrClO2.C7H4BrClO2.3C4H9.C2H3.2CH4.Cl2OS.ClH.H3N2O.Na.Sn/c1-4-12-5-7-14(17(21)10-12)18(22)11-13-6-8-15-16(9-13)20(23)24-19(15,2)3;1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-9(2)7-4-3-6(11)5-8(7)10(12)13-9;1-2-6-3-4-7(9(11)12)8(10)5-6;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;3*1-3-4-2;1-2;;;1-4(2)3;;1-2-3;;/h4-10,23H,1,11H2,2-3H3;3-6H,1H2,2H3;3-5,12H,11H2,1-2H3;2-5H,1H2,(H,11,12);2-4H,1H3;1-3H,(H,10,11);3*1,3-4H2,2H3;1H,2H2;2*1H4;;1H;3H,1H2;;/q;;;;;;;;;;;;;;-1;+1;
InChIKeyXXHQXCGKJBOUMQ-UHFFFAOYSA-N
XLogP15.52
TPSA308.25 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001956.47
LogP ≤ 515.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride with MolForge

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Related Compounds

1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373076
1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 159196381
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373069
1-(4-bromo-2-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 114963420
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
CID 159810314
methyl 2-chloro-4-pentylbenzoate
CID 154455158
(1R)-6-bromo-2,3-dihydro-1H-inden-1-ol;dichloropalladium;(1R)-6-ethenyl-2,3-dihydro-1H-inden-1-ol;tributyl(ethenyl)stannane;bis(triphenylphosphane)
CID 161078222
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
2-chloro-4-tributylstannylbenzoic acid
CID 177426097
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 2-chloro-4-octylbenzoate
CID 135308122

Frequently Asked Questions

What is the IUPAC name of sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride?
The IUPAC name of sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride (CID 159338595) is sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride.
What is the SMILES notation for sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride?
The canonical SMILES for sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride is C.C.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1.C=Cc1ccc(C(=O)O)c(Cl)c1.C=Cc1ccc(C(=O)OC)c(Cl)c1.CC1(C)OB(O)c2cc([NH3+])ccc21.COC(=O)c1ccc(Br)cc1Cl.N[N-]O.O=C(O)c1ccc(Br)cc1Cl.O=S(Cl)Cl.[Cl-].[Na+].
What is the InChIKey of sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride?
The InChIKey is XXHQXCGKJBOUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BClO3.C10H9ClO2.C9H12BNO2.C9H7ClO2.C8H6BrClO2.C7H4BrClO2.3C4H9.C2H3.2CH4.Cl2OS.ClH.H3N2O.Na.Sn/c1-4-12-5-7-14(17(21)10-12)18(22)11-13-6-8-15-16(9-13)20(23)24-19(15,2)3;1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-9(2)7-4-3-6(11)5-8(7)10(12)13-9;1-2-6-3-4-7(9(11)12)8(10)5-6;1-12-8(11)6-3-2-5(9)4-7(6)10;8-4-1-2-5(7(10)11)6(9)3-4;3*1-3-4-2;1-2;;;1-4(2)3;;1-2-3;;/h4-10,23H,1,11H2,2-3H3;3-6H,1H2,2H3;3-5,12H,11H2,1-2H3;2-5H,1H2,(H,11,12);2-4H,1H3;1-3H,(H,10,11);3*1,3-4H2,2H3;1H,2H2;2*1H4;;1H;3H,1H2;;/q;;;;;;;;;;;;;;-1;+1;.
What are the key properties of sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride?
sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride has a molecular weight of 1956.47 g/mol, XLogP of 15.52, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;amino(hydroxy)azanide;4-bromo-2-chlorobenzoic acid;2-chloro-4-ethenylbenzoic acid;1-(2-chloro-4-ethenylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone;(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)azanium;methane;methyl 4-bromo-2-chlorobenzoate;methyl 2-chloro-4-ethenylbenzoate;thionyl dichloride;tributyl(ethenyl)stannane;chloride is sourced from PubChem (CID 159338595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).