[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

C22H24F3NO9S — CID 135078393

IUPAC[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(S/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24F3NO9S/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+
InChIKeyQOTUKDXOJMFIJV-YYADALCUSA-N
MW535.49 g/mol
LogP3.10
Rot. Bonds7

About [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 135078393) has the molecular formula C22H24F3NO9S and a molecular weight of 535.49 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID135078393
Molecular FormulaC22H24F3NO9S
Molecular Weight535.49 g/mol
Exact Mass535.11
IUPAC Name[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(S/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24F3NO9S/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+
InChIKeyQOTUKDXOJMFIJV-YYADALCUSA-N
XLogP3.10
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 101469481
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (CID 135078393) is [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(S/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is QOTUKDXOJMFIJV-YYADALCUSA-N. The full InChI is InChI=1S/C22H24F3NO9S/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+.
What are the key properties of [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 535.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 135078393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).