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

C14H12BFO5S — CID 58413768

IUPAC2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1ccc(O)c(F)c1
InChIInChI=1S/C14H12BFO5S/c16-13-6-11(3-4-14(13)17)22(19,20)8-9-1-2-10-7-21-15(18)12(10)5-9/h1-6,17-18H,7-8H2
InChIKeyYXGZDLREGYKOQP-UHFFFAOYSA-N
MW322.12 g/mol
LogP0.72
Rot. Bonds3

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

2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (PubChem CID 58413768) has the molecular formula C14H12BFO5S and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
PubChem CID58413768
Molecular FormulaC14H12BFO5S
Molecular Weight322.12 g/mol
Exact Mass322.05
IUPAC Name2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1ccc(O)c(F)c1
InChIInChI=1S/C14H12BFO5S/c16-13-6-11(3-4-14(13)17)22(19,20)8-9-1-2-10-7-21-15(18)12(10)5-9/h1-6,17-18H,7-8H2
InChIKeyYXGZDLREGYKOQP-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 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The IUPAC name of 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol (CID 58413768) is 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The canonical SMILES for 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is O=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1ccc(O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
The InChIKey is YXGZDLREGYKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFO5S/c16-13-6-11(3-4-14(13)17)22(19,20)8-9-1-2-10-7-21-15(18)12(10)5-9/h1-6,17-18H,7-8H2.
What are the key properties of 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol?
2-fluoro-4-[(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 2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol is sourced from PubChem (CID 58413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).