[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate

C7H11O13S3-3 — CID 59920816

IUPAC[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
SMILESC[C@@H]1OC(COS(=O)(=O)[O-])C[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-]
InChIInChI=1S/C7H14O13S3/c1-4-7(20-23(14,15)16)6(19-22(11,12)13)2-5(18-4)3-17-21(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3/t4-,5?,6-,7?/m0/s1
InChIKeyCKVISKIJJVEVCQ-DJOBPOQPSA-K
MW399.35 g/mol
LogP-2.67
Rot. Bonds7

About [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate

[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate (PubChem CID 59920816) has the molecular formula C7H11O13S3-3 and a molecular weight of 399.35 g/mol. Its IUPAC name is [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
PubChem CID59920816
Molecular FormulaC7H11O13S3-3
Molecular Weight399.35 g/mol
Exact Mass398.94
IUPAC Name[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
SMILESC[C@@H]1OC(COS(=O)(=O)[O-])C[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-]
InChIInChI=1S/C7H14O13S3/c1-4-7(20-23(14,15)16)6(19-22(11,12)13)2-5(18-4)3-17-21(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3/t4-,5?,6-,7?/m0/s1
InChIKeyCKVISKIJJVEVCQ-DJOBPOQPSA-K
XLogP-2.67
TPSA208.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
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
[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 59010995
[(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
trisodium;[5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140603537
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
disodium;[5-(sulfoamino)-2-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 140659139
[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
CID 91258011
[(4R)-4-phenylmethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 123269458
4-hydroxy-5-(oxidosulfonimidoyl)oxy-2-(sulfonatooxymethyl)oxane
CID 59672096
carbanylium;[5-(ethoxymethyl)oxolan-2-yl]methyl sulfate
CID 162136782
[(2R)-4-hydroxyoxan-2-yl]methyl sulfate
CID 59456784

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate?
The IUPAC name of [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate (CID 59920816) is [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate.
What is the SMILES notation for [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate?
The canonical SMILES for [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate is C[C@@H]1OC(COS(=O)(=O)[O-])C[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].
What is the InChIKey of [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate?
The InChIKey is CKVISKIJJVEVCQ-DJOBPOQPSA-K. The full InChI is InChI=1S/C7H14O13S3/c1-4-7(20-23(14,15)16)6(19-22(11,12)13)2-5(18-4)3-17-21(8,9)10/h4-7H,2-3H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)/p-3/t4-,5?,6-,7?/m0/s1.
What are the key properties of [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate?
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate has a molecular weight of 399.35 g/mol, XLogP of -2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 59920816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).