(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid

C10H12F3NO3S — CID 11196826

IUPAC(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid
SMILESN[C@@H](Cc1ccccc1C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-18(15,16)17/h1-4,8H,5-6,14H2,(H,15,16,17)/t8-/m0/s1
InChIKeyKCWKPMKIQFJDAI-QMMMGPOBSA-N
MW283.27 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid

(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid (PubChem CID 11196826) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid
PubChem CID11196826
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid
SMILESN[C@@H](Cc1ccccc1C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-18(15,16)17/h1-4,8H,5-6,14H2,(H,15,16,17)/t8-/m0/s1
InChIKeyKCWKPMKIQFJDAI-QMMMGPOBSA-N
XLogP1.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid (CID 11196826) is (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid is N[C@@H](Cc1ccccc1C(F)(F)F)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid?
The InChIKey is KCWKPMKIQFJDAI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)9-4-2-1-3-7(9)5-8(14)6-18(15,16)17/h1-4,8H,5-6,14H2,(H,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid?
(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid has a molecular weight of 283.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 11196826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).