[(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

C39H44O9S2 — CID 58747698

About [(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

[(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 (PubChem CID 58747698) has the molecular formula C39H44O9S2 and a molecular weight of 720.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 58747698
• Molecular Formula: C39H44O9S2
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.24
• IUPAC Name: [(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
• SMILES: C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C[S+](C[C@H]2OC(c3ccccc3)OCC2OS(=O)(=O)[O-])[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C39H44O9S2/c1-29-37(26-43-22-30-14-6-2-7-15-30)49(27-35-34(48-50(40,41)42)25-46-39(47-35)33-20-12-5-13-21-33)28-36(44-23-31-16-8-3-9-17-31)38(29)45-24-32-18-10-4-11-19-32/h2-21,29,34-39H,22-28H2,1H3/t29-,34?,35-,36+,37-,38+,39?,49?/m1/s1
• InChIKey: DDZUQCPSENUEMQ-FTOGGIDJSA-N
• XLogP: 5.97
• TPSA: 112.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C[S+](C[C@H]2OC(c3ccccc3)OCC2OS(=O)(=O)[O-])[C@@H]1COCc1ccccc1.

What is the InChIKey of [(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?

The InChIKey is DDZUQCPSENUEMQ-FTOGGIDJSA-N. The full InChI is InChI=1S/C39H44O9S2/c1-29-37(26-43-22-30-14-6-2-7-15-30)49(27-35-34(48-50(40,41)42)25-46-39(47-35)33-20-12-5-13-21-33)28-36(44-23-31-16-8-3-9-17-31)38(29)45-24-32-18-10-4-11-19-32/h2-21,29,34-39H,22-28H2,1H3/t29-,34?,35-,36+,37-,38+,39?,49?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 720.91 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 58747698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).