(2,2,2-trifluoroethylsulfonylamino)methylboronic acid

C3H7BF3NO4S — CID 123694666

IUPAC(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
SMILESO=S(=O)(CC(F)(F)F)NCB(O)O
InChIInChI=1S/C3H7BF3NO4S/c5-3(6,7)1-13(11,12)8-2-4(9)10/h8-10H,1-2H2
InChIKeyCLEXQHIVRVGGNY-UHFFFAOYSA-N
MW220.97 g/mol
LogP-1.52
Rot. Bonds4

About (2,2,2-trifluoroethylsulfonylamino)methylboronic acid

(2,2,2-trifluoroethylsulfonylamino)methylboronic acid (PubChem CID 123694666) has the molecular formula C3H7BF3NO4S and a molecular weight of 220.97 g/mol. Its IUPAC name is (2,2,2-trifluoroethylsulfonylamino)methylboronic acid.

Molecular Properties

Compound Name(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
PubChem CID123694666
Molecular FormulaC3H7BF3NO4S
Molecular Weight220.97 g/mol
Exact Mass221.01
IUPAC Name(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
SMILESO=S(=O)(CC(F)(F)F)NCB(O)O
InChIInChI=1S/C3H7BF3NO4S/c5-3(6,7)1-13(11,12)8-2-4(9)10/h8-10H,1-2H2
InChIKeyCLEXQHIVRVGGNY-UHFFFAOYSA-N
XLogP-1.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.97
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methylboronic acid?
The IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methylboronic acid (CID 123694666) is (2,2,2-trifluoroethylsulfonylamino)methylboronic acid.
What is the SMILES notation for (2,2,2-trifluoroethylsulfonylamino)methylboronic acid?
The canonical SMILES for (2,2,2-trifluoroethylsulfonylamino)methylboronic acid is O=S(=O)(CC(F)(F)F)NCB(O)O.
What is the InChIKey of (2,2,2-trifluoroethylsulfonylamino)methylboronic acid?
The InChIKey is CLEXQHIVRVGGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BF3NO4S/c5-3(6,7)1-13(11,12)8-2-4(9)10/h8-10H,1-2H2.
What are the key properties of (2,2,2-trifluoroethylsulfonylamino)methylboronic acid?
(2,2,2-trifluoroethylsulfonylamino)methylboronic acid has a molecular weight of 220.97 g/mol, XLogP of -1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroethylsulfonylamino)methylboronic acid is sourced from PubChem (CID 123694666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).