N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium

C13H11BNO4ReS- — CID 149211697

IUPACN-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium
SMILESO=S(=O)(Nc1[c-]cc2c(c1)B(O)OC2)c1ccccc1.[Re]
InChIInChI=1S/C13H11BNO4S.Re/c16-14-13-8-11(7-6-10(13)9-19-14)15-20(17,18)12-4-2-1-3-5-12;/h1-6,8,15-16H,9H2;/q-1;
InChIKeyKZCKUMOXXPIGGC-UHFFFAOYSA-N
MW474.32 g/mol
LogP0.50
Rot. Bonds3

About N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium

N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium (PubChem CID 149211697) has the molecular formula C13H11BNO4ReS- and a molecular weight of 474.32 g/mol. Its IUPAC name is N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium.

Molecular Properties

Compound NameN-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium
PubChem CID149211697
Molecular FormulaC13H11BNO4ReS-
Molecular Weight474.32 g/mol
Exact Mass475.01
IUPAC NameN-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium
SMILESO=S(=O)(Nc1[c-]cc2c(c1)B(O)OC2)c1ccccc1.[Re]
InChIInChI=1S/C13H11BNO4S.Re/c16-14-13-8-11(7-6-10(13)9-19-14)15-20(17,18)12-4-2-1-3-5-12;/h1-6,8,15-16H,9H2;/q-1;
InChIKeyKZCKUMOXXPIGGC-UHFFFAOYSA-N
XLogP0.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
CID 88793655
CID 88793655
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 3370012
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanesulfonic acid
CID 86702803
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
sodium;N-bromobenzenesulfonamide;hydride
CID 139243584

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium?
The IUPAC name of N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium (CID 149211697) is N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium.
What is the SMILES notation for N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium?
The canonical SMILES for N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium is O=S(=O)(Nc1[c-]cc2c(c1)B(O)OC2)c1ccccc1.[Re].
What is the InChIKey of N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium?
The InChIKey is KZCKUMOXXPIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BNO4S.Re/c16-14-13-8-11(7-6-10(13)9-19-14)15-20(17,18)12-4-2-1-3-5-12;/h1-6,8,15-16H,9H2;/q-1;.
What are the key properties of N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium?
N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium has a molecular weight of 474.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,5-dihydro-2,1-benzoxaborol-5-id-6-yl)benzenesulfonamide;rhenium is sourced from PubChem (CID 149211697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).