hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid

C8H7F3O4S — CID 103574093

IUPAChydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H7F3O4S/c9-8(10,11)6-4-2-1-3-5(6)7(12)16(13,14)15/h1-4,7,12H,(H,13,14,15)
InChIKeyAQNOFSXTYZKUNC-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.58
Rot. Bonds2

About hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid

hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid (PubChem CID 103574093) has the molecular formula C8H7F3O4S and a molecular weight of 256.20 g/mol. Its IUPAC name is hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid
PubChem CID103574093
Molecular FormulaC8H7F3O4S
Molecular Weight256.20 g/mol
Exact Mass256.00
IUPAC Namehydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H7F3O4S/c9-8(10,11)6-4-2-1-3-5(6)7(12)16(13,14)15/h1-4,7,12H,(H,13,14,15)
InChIKeyAQNOFSXTYZKUNC-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-methylsulfonyl-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 115795993
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
[hydroxy-[2-(trifluoromethyl)phenyl]methyl]phosphonic acid
CID 70509742
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 103459409
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
(2,3-difluorophenyl)-hydroxymethanesulfonic acid
CID 103574207
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
(2R,3S)-2-amino-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10243770
3-fluoro-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 70428934

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid?
The IUPAC name of hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid (CID 103574093) is hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid.
What is the SMILES notation for hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid?
The canonical SMILES for hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid is O=S(=O)(O)C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid?
The InChIKey is AQNOFSXTYZKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S/c9-8(10,11)6-4-2-1-3-5(6)7(12)16(13,14)15/h1-4,7,12H,(H,13,14,15).
What are the key properties of hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid?
hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid has a molecular weight of 256.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 103574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).