(benzylsulfonylamino) 2,2,2-trifluoroacetate

C9H8F3NO4S — CID 67419335

IUPAC(benzylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)8(14)17-13-18(15,16)6-7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyQKTCZXKWBDEESW-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.13
Rot. Bonds4

About (benzylsulfonylamino) 2,2,2-trifluoroacetate

(benzylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 67419335) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is (benzylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(benzylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID67419335
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name(benzylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO4S/c10-9(11,12)8(14)17-13-18(15,16)6-7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyQKTCZXKWBDEESW-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino]methanesulfonamide
CID 137319141
N-iodo-1-phenylmethanesulfonamide
CID 88874569
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(benzylsulfonylamino)urea
CID 21225494
alumane;phenylmethanesulfonic acid
CID 174435213
1-benzylsulfonyl-3-(2-phenoxyethyl)urea
CID 22715531
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
N-(bromomethyl)-1-phenylmethanesulfonamide
CID 174927038
N-benzylsulfonyl-2,2-dimethylbutanamide
CID 174337929
1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868

Frequently Asked Questions

What is the IUPAC name of (benzylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (benzylsulfonylamino) 2,2,2-trifluoroacetate (CID 67419335) is (benzylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (benzylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (benzylsulfonylamino) 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (benzylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is QKTCZXKWBDEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c10-9(11,12)8(14)17-13-18(15,16)6-7-4-2-1-3-5-7/h1-5,13H,6H2.
What are the key properties of (benzylsulfonylamino) 2,2,2-trifluoroacetate?
(benzylsulfonylamino) 2,2,2-trifluoroacetate has a molecular weight of 283.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67419335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).