[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid

C8H8F3NO3S — CID 89243193

IUPAC[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(C(F)(F)F)c1NO
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-2-5(4-16(14)15)7(6)12-13/h1-3,12-13H,4H2,(H,14,15)
InChIKeyLOAXYUMREGBUJH-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.23
Rot. Bonds3

About [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid

[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 89243193) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID89243193
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(C(F)(F)F)c1NO
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-2-5(4-16(14)15)7(6)12-13/h1-3,12-13H,4H2,(H,14,15)
InChIKeyLOAXYUMREGBUJH-UHFFFAOYSA-N
XLogP2.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
2-[[2-chloro-6-(trifluoromethyl)anilino]methyl]phenol
CID 28950675
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
[2,6-bis(trifluoromethyl)phenyl]hydrazine;phosphoric acid
CID 138620046
1-chloro-2-[2-chloro-6-(trifluoromethyl)phenyl]hydrazine
CID 19596425
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
2-hydrazinyl-3-(trifluoromethyl)phenol
CID 131057734
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
3-[(sulfinoamino)methyl]-4-(trifluoromethyl)-1-benzothiophene
CID 68982369

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid (CID 89243193) is [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid is O=S(O)Cc1cccc(C(F)(F)F)c1NO.
What is the InChIKey of [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
The InChIKey is LOAXYUMREGBUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c9-8(10,11)6-3-1-2-5(4-16(14)15)7(6)12-13/h1-3,12-13H,4H2,(H,14,15).
What are the key properties of [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 255.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxyamino)-3-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 89243193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).