[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid

C8H8BF3O3S — CID 166080701

IUPAC[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid
SMILESCc1cc(O)cc(B(O)O)c1SC(F)(F)F
InChIInChI=1S/C8H8BF3O3S/c1-4-2-5(13)3-6(9(14)15)7(4)16-8(10,11)12/h2-3,13-15H,1H3
InChIKeyRMLHKBRITPLUIK-UHFFFAOYSA-N
MW252.02 g/mol
LogP0.99
Rot. Bonds2

About [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid

[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid (PubChem CID 166080701) has the molecular formula C8H8BF3O3S and a molecular weight of 252.02 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid
PubChem CID166080701
Molecular FormulaC8H8BF3O3S
Molecular Weight252.02 g/mol
Exact Mass252.02
IUPAC Name[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid
SMILESCc1cc(O)cc(B(O)O)c1SC(F)(F)F
InChIInChI=1S/C8H8BF3O3S/c1-4-2-5(13)3-6(9(14)15)7(4)16-8(10,11)12/h2-3,13-15H,1H3
InChIKeyRMLHKBRITPLUIK-UHFFFAOYSA-N
XLogP0.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.02
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-2-(trifluoromethylsulfanyl)phenol
CID 130768093
1,2,4,5-tetramethyl-3,6-bis(trifluoromethylsulfanyl)benzene
CID 118068053
3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol
CID 143067151
3,5-dimethoxy-2-(trifluoromethylsulfanyl)phenol
CID 170909713
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
2,3,6-trimethyl-4-(trifluoromethylsulfanyl)phenol
CID 135080191
(4-hydroxy-2,6-dimethylphenoxy)boronic acid
CID 70294181
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
3-bromo-5-methyl-4-(trifluoromethyl)phenol
CID 131628338
methane;3,4,5-trimethylphenol
CID 174273113
methyl 5-cyano-3-methyl-2-(trifluoromethylsulfanyl)benzoate
CID 134648065
1,2-difluoro-4-methyl-5-(trifluoromethylsulfanyl)benzene
CID 118805699

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid?
The IUPAC name of [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid (CID 166080701) is [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid.
What is the SMILES notation for [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid?
The canonical SMILES for [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid is Cc1cc(O)cc(B(O)O)c1SC(F)(F)F.
What is the InChIKey of [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid?
The InChIKey is RMLHKBRITPLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O3S/c1-4-2-5(13)3-6(9(14)15)7(4)16-8(10,11)12/h2-3,13-15H,1H3.
What are the key properties of [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid?
[5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid has a molecular weight of 252.02 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-2-(trifluoromethylsulfanyl)phenyl]boronic acid is sourced from PubChem (CID 166080701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).