(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate

C18H38O9S2 — CID 162657234

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

(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate (PubChem CID 162657234) has the molecular formula C18H38O9S2 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate.

Molecular Properties

• Compound Name: (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate
• PubChem CID: 162657234
• Molecular Formula: C18H38O9S2
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.20
• IUPAC Name: (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate
• SMILES: CCCCCCCC[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-]
• InChI: InChI=1S/C17H35O6S.CH4O3S/c1-2-3-4-5-6-7-8-12(19)16(22)13(20)10-24-11-14(21)17(23)15(24)9-18;1-5(2,3)4/h12-23H,2-11H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t12-,13-,14-,15-,16+,17+,24?;/m1./s1
• InChIKey: ITSBNQBGMNWJFX-IJNSHTPXSA-M
• XLogP: -1.30
• TPSA: 178.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate?

The IUPAC name of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate (CID 162657234) is (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate.

What is the SMILES notation for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate?

The canonical SMILES for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate is CCCCCCCC[C@@H](O)[C@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-].

What is the InChIKey of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate?

The InChIKey is ITSBNQBGMNWJFX-IJNSHTPXSA-M. The full InChI is InChI=1S/C17H35O6S.CH4O3S/c1-2-3-4-5-6-7-8-12(19)16(22)13(20)10-24-11-14(21)17(23)15(24)9-18;1-5(2,3)4/h12-23H,2-11H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t12-,13-,14-,15-,16+,17+,24?;/m1./s1.

What are the key properties of (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate?

(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate has a molecular weight of 462.63 g/mol, XLogP of -1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]dodecane-2,3,4-triol;methanesulfonate is sourced from PubChem (CID 162657234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).