[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate

C10H20O14S4 — CID 98506481

IUPAC[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](O)[C@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C10H20O14S4/c1-25(13,14)21-7-5(11)6(12)8(22-26(2,15)16)10(24-28(4,19)20)9(7)23-27(3,17)18/h5-12H,1-4H3/t5-,6+,7-,8-,9-,10+/m0/s1
InChIKeyIRDGXWZDMGYTGA-UXRPAEDSSA-N
MW492.52 g/mol
LogP-3.90
Rot. Bonds8

About [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate

[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate (PubChem CID 98506481) has the molecular formula C10H20O14S4 and a molecular weight of 492.52 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
PubChem CID98506481
Molecular FormulaC10H20O14S4
Molecular Weight492.52 g/mol
Exact Mass491.97
IUPAC Name[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](O)[C@H](O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C10H20O14S4/c1-25(13,14)21-7-5(11)6(12)8(22-26(2,15)16)10(24-28(4,19)20)9(7)23-27(3,17)18/h5-12H,1-4H3/t5-,6+,7-,8-,9-,10+/m0/s1
InChIKeyIRDGXWZDMGYTGA-UXRPAEDSSA-N
XLogP-3.90
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 5-3.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate (CID 98506481) is [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](O)[C@H](O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate?
The InChIKey is IRDGXWZDMGYTGA-UXRPAEDSSA-N. The full InChI is InChI=1S/C10H20O14S4/c1-25(13,14)21-7-5(11)6(12)8(22-26(2,15)16)10(24-28(4,19)20)9(7)23-27(3,17)18/h5-12H,1-4H3/t5-,6+,7-,8-,9-,10+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate?
[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate has a molecular weight of 492.52 g/mol, XLogP of -3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate is sourced from PubChem (CID 98506481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).