[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate

C21H16F7NO5S — CID 144573132

IUPAC[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C(OC[C@H]1SC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F7NO5S/c22-15-16(34-19(31)11-3-7-13(8-4-11)21(26,27)28)14(35-17(15)29-32)9-33-18(30)10-1-5-12(6-2-10)20(23,24)25/h1-8,14-17,29,32H,9H2/t14-,15+,16-,17?/m1/s1
InChIKeyNNLLZDXCDGUNNG-LVYZTWJOSA-N
MW527.41 g/mol
LogP4.86
Rot. Bonds6

About [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate

[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 144573132) has the molecular formula C21H16F7NO5S and a molecular weight of 527.41 g/mol. Its IUPAC name is [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID144573132
Molecular FormulaC21H16F7NO5S
Molecular Weight527.41 g/mol
Exact Mass527.06
IUPAC Name[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C(OC[C@H]1SC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F7NO5S/c22-15-16(34-19(31)11-3-7-13(8-4-11)21(26,27)28)14(35-17(15)29-32)9-33-18(30)10-1-5-12(6-2-10)20(23,24)25/h1-8,14-17,29,32H,9H2/t14-,15+,16-,17?/m1/s1
InChIKeyNNLLZDXCDGUNNG-LVYZTWJOSA-N
XLogP4.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 144905449
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
CID 89161297
[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 161132341
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 144573132) is [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate is O=C(OC[C@H]1SC(NO)[C@@H](F)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is NNLLZDXCDGUNNG-LVYZTWJOSA-N. The full InChI is InChI=1S/C21H16F7NO5S/c22-15-16(34-19(31)11-3-7-13(8-4-11)21(26,27)28)14(35-17(15)29-32)9-33-18(30)10-1-5-12(6-2-10)20(23,24)25/h1-8,14-17,29,32H,9H2/t14-,15+,16-,17?/m1/s1.
What are the key properties of [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 527.41 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 144573132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).