6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole

C14H12BClO4S — CID 58413769

IUPAC6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(=O)(Cc1cc2c(cc1Cl)COB2O)c1ccccc1
InChIInChI=1S/C14H12BClO4S/c16-14-7-10-8-20-15(17)13(10)6-11(14)9-21(18,19)12-4-2-1-3-5-12/h1-7,17H,8-9H2
InChIKeyHIAGNIMONVCLPG-UHFFFAOYSA-N
MW322.58 g/mol
LogP1.53
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole

6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 58413769) has the molecular formula C14H12BClO4S and a molecular weight of 322.58 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID58413769
Molecular FormulaC14H12BClO4S
Molecular Weight322.58 g/mol
Exact Mass322.02
IUPAC Name6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(=O)(Cc1cc2c(cc1Cl)COB2O)c1ccccc1
InChIInChI=1S/C14H12BClO4S/c16-14-7-10-8-20-15(17)13(10)6-11(14)9-21(18,19)12-4-2-1-3-5-12/h1-7,17H,8-9H2
InChIKeyHIAGNIMONVCLPG-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole (CID 58413769) is 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole is O=S(=O)(Cc1cc2c(cc1Cl)COB2O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is HIAGNIMONVCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BClO4S/c16-14-7-10-8-20-15(17)13(10)6-11(14)9-21(18,19)12-4-2-1-3-5-12/h1-7,17H,8-9H2.
What are the key properties of 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole?
6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 322.58 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 58413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).