[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate

C37H41O9S2+ — CID 59994431

IUPAC[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H40O9S2/c38-48(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-47-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-47)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32-,33+,34-,35+,36?,37?,47?/m1/s1
InChIKeyDQFLKJFCDZKPFS-CMVSQBLESA-O
MW693.86 g/mol
LogP5.68
Rot. Bonds14

About [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate

[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 59994431) has the molecular formula C37H41O9S2+ and a molecular weight of 693.86 g/mol. Its IUPAC name is [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID59994431
Molecular FormulaC37H41O9S2+
Molecular Weight693.86 g/mol
Exact Mass693.22
IUPAC Name[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H40O9S2/c38-48(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-47-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-47)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32-,33+,34-,35+,36?,37?,47?/m1/s1
InChIKeyDQFLKJFCDZKPFS-CMVSQBLESA-O
XLogP5.68
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate 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

[(4S,5S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994419
[(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
[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 140510010
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
[(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
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
[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 134881901
[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 154711439
2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
CID 66686373
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970
(2R,3aR)-4-methyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134582152
(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
CID 134389517

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate (CID 59994431) is [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is DQFLKJFCDZKPFS-CMVSQBLESA-O. The full InChI is InChI=1S/C37H40O9S2/c38-48(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-47-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-47)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32-,33+,34-,35+,36?,37?,47?/m1/s1.
What are the key properties of [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 693.86 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 59994431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).