4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol

C14H12BFO5S — CID 58413803

IUPAC4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc2c(cc1F)COB2O)c1ccc(O)cc1
InChIInChI=1S/C14H12BFO5S/c16-14-6-9-7-21-15(18)13(9)5-10(14)8-22(19,20)12-3-1-11(17)2-4-12/h1-6,17-18H,7-8H2
InChIKeyDJKLOZHTLGMSQG-UHFFFAOYSA-N
MW322.12 g/mol
LogP0.72
Rot. Bonds3

About 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol

4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (PubChem CID 58413803) has the molecular formula C14H12BFO5S and a molecular weight of 322.12 g/mol. Its IUPAC name is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.

Molecular Properties

Compound Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
PubChem CID58413803
Molecular FormulaC14H12BFO5S
Molecular Weight322.12 g/mol
Exact Mass322.05
IUPAC Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc2c(cc1F)COB2O)c1ccc(O)cc1
InChIInChI=1S/C14H12BFO5S/c16-14-6-9-7-21-15(18)13(9)5-10(14)8-22(19,20)12-3-1-11(17)2-4-12/h1-6,17-18H,7-8H2
InChIKeyDJKLOZHTLGMSQG-UHFFFAOYSA-N
XLogP0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The IUPAC name of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (CID 58413803) is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.
What is the SMILES notation for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The canonical SMILES for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is O=S(=O)(Cc1cc2c(cc1F)COB2O)c1ccc(O)cc1.
What is the InChIKey of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The InChIKey is DJKLOZHTLGMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFO5S/c16-14-6-9-7-21-15(18)13(9)5-10(14)8-22(19,20)12-3-1-11(17)2-4-12/h1-6,17-18H,7-8H2.
What are the key properties of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol has a molecular weight of 322.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is sourced from PubChem (CID 58413803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).