[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate

C53H56O11S2 — CID 11557030

IUPAC[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-53H,31-39H2/t46-,47-,48-,49+,50-,51+,52-,53-,65?/m1/s1
InChIKeySTZIGTQZKKXIQQ-SHLBERJNSA-N
MW933.15 g/mol
LogP8.33
Rot. Bonds23

About [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate

[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate (PubChem CID 11557030) has the molecular formula C53H56O11S2 and a molecular weight of 933.15 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate
PubChem CID11557030
Molecular FormulaC53H56O11S2
Molecular Weight933.15 g/mol
Exact Mass932.33
IUPAC Name[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-53H,31-39H2/t46-,47-,48-,49+,50-,51+,52-,53-,65?/m1/s1
InChIKeySTZIGTQZKKXIQQ-SHLBERJNSA-N
XLogP8.33
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.15
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-methyl-4-phenylmethoxyoxolane-3-sulfonoperoxoate
CID 59994413
[(2S,3R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)-2,3,5,6-tetrahydropyran-4-id-3-yl] hydrogen sulfate
CID 58747717
[(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate
CID 102434071
[(4S)-4-[[(2S,3S,4S,5R)-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747698
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994421
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
CID 140834553
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
CID 45103500
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate?
The IUPAC name of [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate (CID 11557030) is [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate is O=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate?
The InChIKey is STZIGTQZKKXIQQ-SHLBERJNSA-N. The full InChI is InChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-53H,31-39H2/t46-,47-,48-,49+,50-,51+,52-,53-,65?/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate?
[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate has a molecular weight of 933.15 g/mol, XLogP of 8.33, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate is sourced from PubChem (CID 11557030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).