2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate

C10H9Cl3FNO4S — CID 101420581

IUPAC2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate
SMILESO=C(CNS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C10H9Cl3FNO4S/c11-10(12,13)6-19-20(17,18)15-5-9(16)7-1-3-8(14)4-2-7/h1-4,15H,5-6H2
InChIKeyDKSXNEBKLQNRAL-UHFFFAOYSA-N
MW364.61 g/mol
LogP2.23
Rot. Bonds6

About 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate

2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate (PubChem CID 101420581) has the molecular formula C10H9Cl3FNO4S and a molecular weight of 364.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate
PubChem CID101420581
Molecular FormulaC10H9Cl3FNO4S
Molecular Weight364.61 g/mol
Exact Mass362.93
IUPAC Name2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate
SMILESO=C(CNS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(F)cc1
InChIInChI=1S/C10H9Cl3FNO4S/c11-10(12,13)6-19-20(17,18)15-5-9(16)7-1-3-8(14)4-2-7/h1-4,15H,5-6H2
InChIKeyDKSXNEBKLQNRAL-UHFFFAOYSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylsulfamoylamino)-1-(4-fluorophenyl)ethanone
CID 110607576
N-[2-(4-fluorophenyl)-2-oxoethyl]formamide;dihydrochloride
CID 87586047
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 138473238
phenacyl 4-fluorobenzenesulfonate
CID 86156367
2-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)ethanone
CID 82101505
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 82104492
1-(4-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 15982679
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpropanamide
CID 71910218
4-fluoro-1-(4-fluorophenyl)butane-1,3-dione
CID 15552603
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate (CID 101420581) is 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate is O=C(CNS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate?
The InChIKey is DKSXNEBKLQNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3FNO4S/c11-10(12,13)6-19-20(17,18)15-5-9(16)7-1-3-8(14)4-2-7/h1-4,15H,5-6H2.
What are the key properties of 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate?
2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate has a molecular weight of 364.61 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[2-(4-fluorophenyl)-2-oxoethyl]sulfamate is sourced from PubChem (CID 101420581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).