7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole

C17H19BO3S — CID 59582690

IUPAC7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole
SMILESCCC1OB(C)c2c(CS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C17H19BO3S/c1-3-16-15-11-7-8-13(17(15)18(2)21-16)12-22(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3
InChIKeyMTUAGVAYKXOZQT-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.97
Rot. Bonds4

About 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole

7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole (PubChem CID 59582690) has the molecular formula C17H19BO3S and a molecular weight of 314.21 g/mol. Its IUPAC name is 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole
PubChem CID59582690
Molecular FormulaC17H19BO3S
Molecular Weight314.21 g/mol
Exact Mass314.11
IUPAC Name7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole
SMILESCCC1OB(C)c2c(CS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C17H19BO3S/c1-3-16-15-11-7-8-13(17(15)18(2)21-16)12-22(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3
InChIKeyMTUAGVAYKXOZQT-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole (CID 59582690) is 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole is CCC1OB(C)c2c(CS(=O)(=O)c3ccccc3)cccc21.
What is the InChIKey of 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole?
The InChIKey is MTUAGVAYKXOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO3S/c1-3-16-15-11-7-8-13(17(15)18(2)21-16)12-22(19,20)14-9-5-4-6-10-14/h4-11,16H,3,12H2,1-2H3.
What are the key properties of 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole?
7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole has a molecular weight of 314.21 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 59582690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).