5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole

C11H12BClO6S2 — CID 153095584

IUPAC5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole
SMILESO=C(CCCSS(=O)(=O)O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H12BClO6S2/c13-10-4-7-6-19-12(15)9(7)5-8(10)11(14)2-1-3-20-21(16,17)18/h4-5,15H,1-3,6H2,(H,16,17,18)
InChIKeyVQARJFBKVPCVHI-UHFFFAOYSA-N
MW350.61 g/mol
LogP1.06
Rot. Bonds6

About 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole

5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole (PubChem CID 153095584) has the molecular formula C11H12BClO6S2 and a molecular weight of 350.61 g/mol. Its IUPAC name is 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole
PubChem CID153095584
Molecular FormulaC11H12BClO6S2
Molecular Weight350.61 g/mol
Exact Mass349.99
IUPAC Name5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole
SMILESO=C(CCCSS(=O)(=O)O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H12BClO6S2/c13-10-4-7-6-19-12(15)9(7)5-8(10)11(14)2-1-3-20-21(16,17)18/h4-5,15H,1-3,6H2,(H,16,17,18)
InChIKeyVQARJFBKVPCVHI-UHFFFAOYSA-N
XLogP1.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.61
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(4-pyrazol-1-ylphenyl)propan-1-one
CID 159592382
1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-phenyl-1H-pyrazol-5-yl)ethanone
CID 147130342
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142602015
N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
CID 140829370
5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829460
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829353

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole (CID 153095584) is 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole is O=C(CCCSS(=O)(=O)O)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole?
The InChIKey is VQARJFBKVPCVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BClO6S2/c13-10-4-7-6-19-12(15)9(7)5-8(10)11(14)2-1-3-20-21(16,17)18/h4-5,15H,1-3,6H2,(H,16,17,18).
What are the key properties of 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole?
5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole has a molecular weight of 350.61 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 153095584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).