[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate

C7H14O8S — CID 118024182

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H14O8S/c1-16(13,14)15-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyNGFBWCCWRRVFQV-WNJXEPBRSA-N
MW258.25 g/mol
LogP-3.39
Rot. Bonds7

About [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate (PubChem CID 118024182) has the molecular formula C7H14O8S and a molecular weight of 258.25 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
PubChem CID118024182
Molecular FormulaC7H14O8S
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C7H14O8S/c1-16(13,14)15-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyNGFBWCCWRRVFQV-WNJXEPBRSA-N
XLogP-3.39
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate (CID 118024182) is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate?
The InChIKey is NGFBWCCWRRVFQV-WNJXEPBRSA-N. The full InChI is InChI=1S/C7H14O8S/c1-16(13,14)15-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate?
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate has a molecular weight of 258.25 g/mol, XLogP of -3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate is sourced from PubChem (CID 118024182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).