1-borono-3-(sulfinoamino)benzene

C6H8BNO4S — CID 22024768

IUPAC1-borono-3-(sulfinoamino)benzene
SMILESO=S(O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C6H8BNO4S/c9-7(10)5-2-1-3-6(4-5)8-13(11)12/h1-4,8-10H,(H,11,12)
InChIKeyIZTXFFFUUHZRQA-UHFFFAOYSA-N
MW201.01 g/mol
LogP-1.09
Rot. Bonds3

About 1-borono-3-(sulfinoamino)benzene

1-borono-3-(sulfinoamino)benzene (PubChem CID 22024768) has the molecular formula C6H8BNO4S and a molecular weight of 201.01 g/mol. Its IUPAC name is 1-borono-3-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-borono-3-(sulfinoamino)benzene
PubChem CID22024768
Molecular FormulaC6H8BNO4S
Molecular Weight201.01 g/mol
Exact Mass201.03
IUPAC Name1-borono-3-(sulfinoamino)benzene
SMILESO=S(O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C6H8BNO4S/c9-7(10)5-2-1-3-6(4-5)8-13(11)12/h1-4,8-10H,(H,11,12)
InChIKeyIZTXFFFUUHZRQA-UHFFFAOYSA-N
XLogP-1.09
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.01
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylsulfanylamino)phenyl]boronic acid
CID 143312158
[3-(2-prop-2-enoylhydrazinyl)phenyl]boronic acid
CID 152765379
[3-[(3-fluorobenzoyl)amino]phenyl]boronic acid
CID 131251143
[3-[[4-(3-boronoanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]boronic acid
CID 132915588
[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
CID 131875186
[3-(ethylcarbamothioylamino)phenyl]boronic acid
CID 46738731
(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid
CID 158171259
CID 88973644
CID 88973644
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
[3-(1-benzofuran-7-carbonylamino)phenyl]boronic acid
CID 175809108
(3-carbonofluoridoylphenyl)boronic acid
CID 140808233
1-methyl-4-(sulfinoamino)benzene
CID 19072501

Frequently Asked Questions

What is the IUPAC name of 1-borono-3-(sulfinoamino)benzene?
The IUPAC name of 1-borono-3-(sulfinoamino)benzene (CID 22024768) is 1-borono-3-(sulfinoamino)benzene.
What is the SMILES notation for 1-borono-3-(sulfinoamino)benzene?
The canonical SMILES for 1-borono-3-(sulfinoamino)benzene is O=S(O)Nc1cccc(B(O)O)c1.
What is the InChIKey of 1-borono-3-(sulfinoamino)benzene?
The InChIKey is IZTXFFFUUHZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO4S/c9-7(10)5-2-1-3-6(4-5)8-13(11)12/h1-4,8-10H,(H,11,12).
What are the key properties of 1-borono-3-(sulfinoamino)benzene?
1-borono-3-(sulfinoamino)benzene has a molecular weight of 201.01 g/mol, XLogP of -1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-borono-3-(sulfinoamino)benzene is sourced from PubChem (CID 22024768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).