2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate

C9H10F3NO6S2 — CID 87563122

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)7-5-6(13)1-2-8(7)20(14,15)4-3-19-21(16,17)18/h1-2,5H,3-4,13H2,(H,16,17,18)
InChIKeyWTOUNQZAVQHBAT-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.88
Rot. Bonds5

About 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate

2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 87563122) has the molecular formula C9H10F3NO6S2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate
PubChem CID87563122
Molecular FormulaC9H10F3NO6S2
Molecular Weight349.31 g/mol
Exact Mass348.99
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO6S2/c10-9(11,12)7-5-6(13)1-2-8(7)20(14,15)4-3-19-21(16,17)18/h1-2,5H,3-4,13H2,(H,16,17,18)
InChIKeyWTOUNQZAVQHBAT-UHFFFAOYSA-N
XLogP0.88
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate (CID 87563122) is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate is Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is WTOUNQZAVQHBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO6S2/c10-9(11,12)7-5-6(13)1-2-8(7)20(14,15)4-3-19-21(16,17)18/h1-2,5H,3-4,13H2,(H,16,17,18).
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate?
2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 349.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 87563122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).