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

C15H14BFO5S — CID 58413832

IUPAC4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)Cc1cc2c(cc1F)COB2O
InChIInChI=1S/C15H14BFO5S/c1-9-4-12(18)2-3-15(9)23(20,21)8-11-5-13-10(6-14(11)17)7-22-16(13)19/h2-6,18-19H,7-8H2,1H3
InChIKeyWJKUVPHSTNRTSN-UHFFFAOYSA-N
MW336.15 g/mol
LogP1.03
Rot. Bonds3

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

4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol (PubChem CID 58413832) has the molecular formula C15H14BFO5S and a molecular weight of 336.15 g/mol. Its IUPAC name is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol.

Molecular Properties

Compound Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol
PubChem CID58413832
Molecular FormulaC15H14BFO5S
Molecular Weight336.15 g/mol
Exact Mass336.06
IUPAC Name4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)Cc1cc2c(cc1F)COB2O
InChIInChI=1S/C15H14BFO5S/c1-9-4-12(18)2-3-15(9)23(20,21)8-11-5-13-10(6-14(11)17)7-22-16(13)19/h2-6,18-19H,7-8H2,1H3
InChIKeyWJKUVPHSTNRTSN-UHFFFAOYSA-N
XLogP1.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 51.03
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]-3-methylphenol?
The IUPAC name of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol (CID 58413832) is 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol.
What is the SMILES notation for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol?
The canonical SMILES for 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol is Cc1cc(O)ccc1S(=O)(=O)Cc1cc2c(cc1F)COB2O.
What is the InChIKey of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol?
The InChIKey is WJKUVPHSTNRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFO5S/c1-9-4-12(18)2-3-15(9)23(20,21)8-11-5-13-10(6-14(11)17)7-22-16(13)19/h2-6,18-19H,7-8H2,1H3.
What are the key properties of 4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol?
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-methylphenol has a molecular weight of 336.15 g/mol, XLogP of 1.03, 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]-3-methylphenol is sourced from PubChem (CID 58413832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).