6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole

C31H32B2O5S2 — CID 160535490

IUPAC6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole
SMILESCB1CCc2cccc(CS(=O)(=O)c3ccccc3)c21.CB1OCc2ccc(CS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C16H17BO2S.C15H15BO3S/c1-17-11-10-13-6-5-7-14(16(13)17)12-20(18,19)15-8-3-2-4-9-15;1-16-15-9-12(7-8-13(15)10-19-16)11-20(17,18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3;2-9H,10-11H2,1H3
InChIKeyQWCFAKRXZFNSBU-UHFFFAOYSA-N
MW570.35 g/mol
LogP4.57
Rot. Bonds6

About 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole

6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole (PubChem CID 160535490) has the molecular formula C31H32B2O5S2 and a molecular weight of 570.35 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole
PubChem CID160535490
Molecular FormulaC31H32B2O5S2
Molecular Weight570.35 g/mol
Exact Mass570.19
IUPAC Name6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole
SMILESCB1CCc2cccc(CS(=O)(=O)c3ccccc3)c21.CB1OCc2ccc(CS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C16H17BO2S.C15H15BO3S/c1-17-11-10-13-6-5-7-14(16(13)17)12-20(18,19)15-8-3-2-4-9-15;1-16-15-9-12(7-8-13(15)10-19-16)11-20(17,18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3;2-9H,10-11H2,1H3
InChIKeyQWCFAKRXZFNSBU-UHFFFAOYSA-N
XLogP4.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(1-methyl-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413865
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
7-(benzenesulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882673
7-(benzenesulfonylmethyl)-3-ethyl-1-methyl-3H-2,1-benzoxaborole
CID 59582690
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
1-hydroxy-6-[(4-methoxy-3-methylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413776
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
4'-(benzenesulfonylmethyl)-3,3-dimethylspiro[1-oxa-3-azonia-2-boranuidacyclohexane-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]
CID 160779888
1-hydroxy-6-[(2,4,6-trimethylphenyl)sulfonylmethyl]-3H-2,1-benzoxaborole
CID 58413829
2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-pyridin-3-ylethanone
CID 58404268
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole?
The IUPAC name of 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole (CID 160535490) is 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole?
The canonical SMILES for 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole is CB1CCc2cccc(CS(=O)(=O)c3ccccc3)c21.CB1OCc2ccc(CS(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole?
The InChIKey is QWCFAKRXZFNSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2S.C15H15BO3S/c1-17-11-10-13-6-5-7-14(16(13)17)12-20(18,19)15-8-3-2-4-9-15;1-16-15-9-12(7-8-13(15)10-19-16)11-20(17,18)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3;2-9H,10-11H2,1H3.
What are the key properties of 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole?
6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole has a molecular weight of 570.35 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-1-methyl-3H-2,1-benzoxaborole;7-(benzenesulfonylmethyl)-1-methyl-2,3-dihydro-1-benzoborole is sourced from PubChem (CID 160535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).