2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid

C15H14F3NO4S — CID 11302891

IUPAC2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
SMILESNC(CS(=O)(=O)O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NO4S/c16-15(17,18)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(19)9-24(20,21)22/h1-8,14H,9,19H2,(H,20,21,22)
InChIKeyDUYGYQBBTBZGTF-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.39
Rot. Bonds5

About 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid

2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid (PubChem CID 11302891) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
PubChem CID11302891
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
SMILESNC(CS(=O)(=O)O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3NO4S/c16-15(17,18)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(19)9-24(20,21)22/h1-8,14H,9,19H2,(H,20,21,22)
InChIKeyDUYGYQBBTBZGTF-UHFFFAOYSA-N
XLogP3.39
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-dimethyl-2-[3-(trifluoromethyl)phenyl]ethanesulfonamide;hydrochloride
CID 130332257
3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine
CID 112693450
[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87099816
1-phenyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 164622114
(1S)-3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171220071
[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
CID 118413748
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
2-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 166520305
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The IUPAC name of 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid (CID 11302891) is 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid is NC(CS(=O)(=O)O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The InChIKey is DUYGYQBBTBZGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c16-15(17,18)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(19)9-24(20,21)22/h1-8,14H,9,19H2,(H,20,21,22).
What are the key properties of 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid has a molecular weight of 361.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid is sourced from PubChem (CID 11302891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).