[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene

C9H11F3N2O4S2 — CID 70951176

IUPAC[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene
SMILESO=S(O)NC[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H11F3N2O4S2/c10-9(11,12)20(17,18)14-8(6-13-19(15)16)7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,15,16)/t8-/m0/s1
InChIKeySIKPKUMPDMSNTQ-QMMMGPOBSA-N
MW332.33 g/mol
LogP0.89
Rot. Bonds6

About [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene

[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene (PubChem CID 70951176) has the molecular formula C9H11F3N2O4S2 and a molecular weight of 332.33 g/mol. Its IUPAC name is [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene.

Molecular Properties

Compound Name[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene
PubChem CID70951176
Molecular FormulaC9H11F3N2O4S2
Molecular Weight332.33 g/mol
Exact Mass332.01
IUPAC Name[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene
SMILESO=S(O)NC[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H11F3N2O4S2/c10-9(11,12)20(17,18)14-8(6-13-19(15)16)7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,15,16)/t8-/m0/s1
InChIKeySIKPKUMPDMSNTQ-QMMMGPOBSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 139189977
1,1,1-trifluoro-N-(2-hydroxy-2-phenylethyl)methanesulfonamide
CID 43502422
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide;benzene;ruthenium
CID 87738359
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
phenyl(trifluoromethylsulfonyl)methanesulfinic acid
CID 89343182
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
CID 166446318
N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide
CID 154221934
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
N-[(1R)-2-(benzhydrylamino)-1-phenylethyl]benzenesulfonamide
CID 1369382
N-(2,2-diphenylethyl)thiophene-2-sulfonamide
CID 4994922
2,2,2-trifluoro-N-(2-methylsulfonyl-1-phenylethyl)ethanamine
CID 75443631

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene?
The IUPAC name of [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene (CID 70951176) is [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene.
What is the SMILES notation for [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene?
The canonical SMILES for [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene is O=S(O)NC[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene?
The InChIKey is SIKPKUMPDMSNTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11F3N2O4S2/c10-9(11,12)20(17,18)14-8(6-13-19(15)16)7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,15,16)/t8-/m0/s1.
What are the key properties of [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene?
[(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene has a molecular weight of 332.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(sulfinoamino)-1-(trifluoromethylsulfonylamino)ethyl]benzene is sourced from PubChem (CID 70951176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).