6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole

C15H14BFO4S — CID 58413846

IUPAC6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
SMILESCc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(F)c1
InChIInChI=1S/C15H14BFO4S/c1-10-2-5-15(14(17)6-10)22(19,20)9-11-3-4-12-8-21-16(18)13(12)7-11/h2-7,18H,8-9H2,1H3
InChIKeyPVZMZFYYQSJOCJ-UHFFFAOYSA-N
MW320.15 g/mol
LogP1.33
Rot. Bonds3

About 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole

6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 58413846) has the molecular formula C15H14BFO4S and a molecular weight of 320.15 g/mol. Its IUPAC name is 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID58413846
Molecular FormulaC15H14BFO4S
Molecular Weight320.15 g/mol
Exact Mass320.07
IUPAC Name6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
SMILESCc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(F)c1
InChIInChI=1S/C15H14BFO4S/c1-10-2-5-15(14(17)6-10)22(19,20)9-11-3-4-12-8-21-16(18)13(12)7-11/h2-7,18H,8-9H2,1H3
InChIKeyPVZMZFYYQSJOCJ-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(Phenylthio)benzo[c][1,2]oxaborol-1(3h)-ol
CID 54583207
6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54584180
6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
CID 162645221
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
CID 162669897
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
CID 24966621
2-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413768
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413803
3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413837
2-fluoro-5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenol
CID 58413849
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 59420314

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole (CID 58413846) is 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole is Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(F)c1.
What is the InChIKey of 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is PVZMZFYYQSJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFO4S/c1-10-2-5-15(14(17)6-10)22(19,20)9-11-3-4-12-8-21-16(18)13(12)7-11/h2-7,18H,8-9H2,1H3.
What are the key properties of 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole?
6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 320.15 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 58413846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).