(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate

C10H22O10S2 — CID 11748893

IUPAC(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate
SMILESCOS(=O)(=O)[O-].OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19O6S.CH4O4S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;1-5-6(2,3)4/h5-15H,1-4H2;1H3,(H,2,3,4)/q+1;/p-1/t5-,6+,7+,8+,9-,16?;/m0./s1
InChIKeyGYKFDZDHLRTCTA-BBRMXRFLSA-M
MW366.41 g/mol
LogP-4.49
Rot. Bonds6

About (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate

(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate (PubChem CID 11748893) has the molecular formula C10H22O10S2 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate.

Molecular Properties

Compound Name(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate
PubChem CID11748893
Molecular FormulaC10H22O10S2
Molecular Weight366.41 g/mol
Exact Mass366.07
IUPAC Name(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate
SMILESCOS(=O)(=O)[O-].OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C9H19O6S.CH4O4S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;1-5-6(2,3)4/h5-15H,1-4H2;1H3,(H,2,3,4)/q+1;/p-1/t5-,6+,7+,8+,9-,16?;/m0./s1
InChIKeyGYKFDZDHLRTCTA-BBRMXRFLSA-M
XLogP-4.49
TPSA187.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.41
LogP ≤ 5-4.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate?
The IUPAC name of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate (CID 11748893) is (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate.
What is the SMILES notation for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate?
The canonical SMILES for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate is COS(=O)(=O)[O-].OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate?
The InChIKey is GYKFDZDHLRTCTA-BBRMXRFLSA-M. The full InChI is InChI=1S/C9H19O6S.CH4O4S/c10-1-5(12)6(13)3-16-4-7(14)9(15)8(16)2-11;1-5-6(2,3)4/h5-15H,1-4H2;1H3,(H,2,3,4)/q+1;/p-1/t5-,6+,7+,8+,9-,16?;/m0./s1.
What are the key properties of (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate?
(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate has a molecular weight of 366.41 g/mol, XLogP of -4.49, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol;methyl sulfate is sourced from PubChem (CID 11748893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).