[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate

C23H31NO11S2 — CID 11050002

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
SMILESCCS(=NS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31NO11S2/c1-7-36(24-37(29,30)18-10-8-13(2)9-11-18)23-22(34-17(6)28)21(33-16(5)27)20(32-15(4)26)19(35-23)12-31-14(3)25/h8-11,19-23H,7,12H2,1-6H3/t19-,20+,21+,22-,23-,36?/m1/s1
InChIKeyMZAOWTFDXAPSKY-LOVSBYAPSA-N
MW561.63 g/mol
LogP1.59
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate (PubChem CID 11050002) has the molecular formula C23H31NO11S2 and a molecular weight of 561.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
PubChem CID11050002
Molecular FormulaC23H31NO11S2
Molecular Weight561.63 g/mol
Exact Mass561.13
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
SMILESCCS(=NS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H31NO11S2/c1-7-36(24-37(29,30)18-10-8-13(2)9-11-18)23-22(34-17(6)28)21(33-16(5)27)20(32-15(4)26)19(35-23)12-31-14(3)25/h8-11,19-23H,7,12H2,1-6H3/t19-,20+,21+,22-,23-,36?/m1/s1
InChIKeyMZAOWTFDXAPSKY-LOVSBYAPSA-N
XLogP1.59
TPSA160.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate
CID 22812654
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate (CID 11050002) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate is CCS(=NS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate?
The InChIKey is MZAOWTFDXAPSKY-LOVSBYAPSA-N. The full InChI is InChI=1S/C23H31NO11S2/c1-7-36(24-37(29,30)18-10-8-13(2)9-11-18)23-22(34-17(6)28)21(33-16(5)27)20(32-15(4)26)19(35-23)12-31-14(3)25/h8-11,19-23H,7,12H2,1-6H3/t19-,20+,21+,22-,23-,36?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate has a molecular weight of 561.63 g/mol, XLogP of 1.59, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11050002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).