[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

C7H12O10S2-2 — CID 59010995

IUPAC[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCO[C@H]1CC(COS(=O)(=O)[O-])OCC1OS(=O)(=O)[O-]
InChIInChI=1S/C7H14O10S2/c1-14-6-2-5(3-16-18(8,9)10)15-4-7(6)17-19(11,12)13/h5-7H,2-4H2,1H3,(H,8,9,10)(H,11,12,13)/p-2/t5?,6-,7?/m0/s1
InChIKeySDDLQKFNAPGWRT-HUDPQJTASA-L
MW320.30 g/mol
LogP-1.89
Rot. Bonds6

About [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 59010995) has the molecular formula C7H12O10S2-2 and a molecular weight of 320.30 g/mol. Its IUPAC name is [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID59010995
Molecular FormulaC7H12O10S2-2
Molecular Weight320.30 g/mol
Exact Mass319.99
IUPAC Name[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCO[C@H]1CC(COS(=O)(=O)[O-])OCC1OS(=O)(=O)[O-]
InChIInChI=1S/C7H14O10S2/c1-14-6-2-5(3-16-18(8,9)10)15-4-7(6)17-19(11,12)13/h5-7H,2-4H2,1H3,(H,8,9,10)(H,11,12,13)/p-2/t5?,6-,7?/m0/s1
InChIKeySDDLQKFNAPGWRT-HUDPQJTASA-L
XLogP-1.89
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.89
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

trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 123269458
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 59920816
[(2R)-4-hydroxyoxan-2-yl]methyl sulfate
CID 59456784
5-ethoxy-2-(ethoxymethyl)-4-methoxyoxane
CID 20981491
[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 159610079
hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
CID 59820800
pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
CID 59820806
heptasodium;[(3S)-5-amino-3,4-dihydroxyoxan-2-yl]methyl sulfate;[(6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]methyl sulfate;[5-amino-2-(sulfonatooxymethyl)oxan-4-yl] sulfate;4,5-dihydroxyoxane-2-carboxylate;4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;methane;tetrahydrate
CID 161361983

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 59010995) is [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is CO[C@H]1CC(COS(=O)(=O)[O-])OCC1OS(=O)(=O)[O-].
What is the InChIKey of [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is SDDLQKFNAPGWRT-HUDPQJTASA-L. The full InChI is InChI=1S/C7H14O10S2/c1-14-6-2-5(3-16-18(8,9)10)15-4-7(6)17-19(11,12)13/h5-7H,2-4H2,1H3,(H,8,9,10)(H,11,12,13)/p-2/t5?,6-,7?/m0/s1.
What are the key properties of [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 320.30 g/mol, XLogP of -1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 59010995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).