[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

C13H16O10S2-2 — CID 123269458

IUPAC[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESO=S(=O)([O-])OCC1C[C@@H](OCc2ccccc2)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C13H18O10S2/c14-24(15,16)22-8-11-6-12(13(9-20-11)23-25(17,18)19)21-7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,14,15,16)(H,17,18,19)/p-2/t11?,12-,13?/m1/s1
InChIKeyFXBDNOARPHDIJN-OTTFEQOBSA-L
MW396.40 g/mol
LogP-0.32
Rot. Bonds8

About [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 123269458) has the molecular formula C13H16O10S2-2 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID123269458
Molecular FormulaC13H16O10S2-2
Molecular Weight396.40 g/mol
Exact Mass396.02
IUPAC Name[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESO=S(=O)([O-])OCC1C[C@@H](OCc2ccccc2)C(OS(=O)(=O)[O-])CO1
InChIInChI=1S/C13H18O10S2/c14-24(15,16)22-8-11-6-12(13(9-20-11)23-25(17,18)19)21-7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,14,15,16)(H,17,18,19)/p-2/t11?,12-,13?/m1/s1
InChIKeyFXBDNOARPHDIJN-OTTFEQOBSA-L
XLogP-0.32
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11627017
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
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,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
(2R,4S,5R)-2-methoxy-5-phenylmethoxyoxan-4-ol
CID 11746679
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 123269458) is [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is O=S(=O)([O-])OCC1C[C@@H](OCc2ccccc2)C(OS(=O)(=O)[O-])CO1.
What is the InChIKey of [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is FXBDNOARPHDIJN-OTTFEQOBSA-L. The full InChI is InChI=1S/C13H18O10S2/c14-24(15,16)22-8-11-6-12(13(9-20-11)23-25(17,18)19)21-7-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,14,15,16)(H,17,18,19)/p-2/t11?,12-,13?/m1/s1.
What are the key properties of [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 396.40 g/mol, XLogP of -0.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 123269458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).