[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid

C8H8F3NO3S — CID 174436022

IUPAC[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid
SMILESNc1ccc(OC(F)(F)F)c(CS(=O)O)c1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)15-7-2-1-6(12)3-5(7)4-16(13)14/h1-3H,4,12H2,(H,13,14)
InChIKeyOTWLWKFGWKNXSX-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.89
Rot. Bonds3

About [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid

[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid (PubChem CID 174436022) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid
PubChem CID174436022
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid
SMILESNc1ccc(OC(F)(F)F)c(CS(=O)O)c1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)15-7-2-1-6(12)3-5(7)4-16(13)14/h1-3H,4,12H2,(H,13,14)
InChIKeyOTWLWKFGWKNXSX-UHFFFAOYSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
(2,4-diaminophenyl)methanesulfinic acid
CID 174958069
[4-amino-2-(trifluoromethoxy)phenyl]methanol
CID 118822833
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399
4-prop-2-enoxy-3-(trifluoromethoxy)aniline
CID 68685743
4-[4-amino-2-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)aniline;hydrochloride
CID 176908298
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
S-[4-[5-amino-2-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481018
3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
CID 67274601
1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one
CID 175245898
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
[5-amino-2-chloro-3-(trifluoromethoxy)phenyl]methanol
CID 131260889

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid?
The IUPAC name of [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid (CID 174436022) is [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid.
What is the SMILES notation for [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid?
The canonical SMILES for [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid is Nc1ccc(OC(F)(F)F)c(CS(=O)O)c1.
What is the InChIKey of [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid?
The InChIKey is OTWLWKFGWKNXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c9-8(10,11)15-7-2-1-6(12)3-5(7)4-16(13)14/h1-3H,4,12H2,(H,13,14).
What are the key properties of [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid?
[5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid has a molecular weight of 255.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(trifluoromethoxy)phenyl]methanesulfinic acid is sourced from PubChem (CID 174436022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).