2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride

C44H49BBr2ClNO7S — CID 160686893

IUPAC2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride
SMILESBrCc1cc2ccccc2o1.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1ccc2ccccc2c1S(=O)(=O)Cl.NCc1ccc(Br)cc1
InChIInChI=1S/C17H25BO4.C11H9ClO2S.C9H7BrO.C7H8BrN/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;10-6-8-5-7-3-1-2-4-9(7)11-8;8-7-3-1-6(5-9)2-4-7/h8-11H,1-7H3;2-7H,1H3;1-5H,6H2;1-4H,5,9H2
InChIKeyROWOTQSLGSMFSZ-UHFFFAOYSA-N
MW942.02 g/mol
LogP10.75
Rot. Bonds6

About 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride

2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride (PubChem CID 160686893) has the molecular formula C44H49BBr2ClNO7S and a molecular weight of 942.02 g/mol. Its IUPAC name is 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride
PubChem CID160686893
Molecular FormulaC44H49BBr2ClNO7S
Molecular Weight942.02 g/mol
Exact Mass939.14
IUPAC Name2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride
SMILESBrCc1cc2ccccc2o1.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1ccc2ccccc2c1S(=O)(=O)Cl.NCc1ccc(Br)cc1
InChIInChI=1S/C17H25BO4.C11H9ClO2S.C9H7BrO.C7H8BrN/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;10-6-8-5-7-3-1-2-4-9(7)11-8;8-7-3-1-6(5-9)2-4-7/h8-11H,1-7H3;2-7H,1H3;1-5H,6H2;1-4H,5,9H2
InChIKeyROWOTQSLGSMFSZ-UHFFFAOYSA-N
XLogP10.75
TPSA118.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.02
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride?
The IUPAC name of 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride (CID 160686893) is 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride.
What is the SMILES notation for 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride?
The canonical SMILES for 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride is BrCc1cc2ccccc2o1.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1ccc2ccccc2c1S(=O)(=O)Cl.NCc1ccc(Br)cc1.
What is the InChIKey of 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride?
The InChIKey is ROWOTQSLGSMFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4.C11H9ClO2S.C9H7BrO.C7H8BrN/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-7-9-4-2-3-5-10(9)11(8)15(12,13)14;10-6-8-5-7-3-1-2-4-9(7)11-8;8-7-3-1-6(5-9)2-4-7/h8-11H,1-7H3;2-7H,1H3;1-5H,6H2;1-4H,5,9H2.
What are the key properties of 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride?
2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride has a molecular weight of 942.02 g/mol, XLogP of 10.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride is sourced from PubChem (CID 160686893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).