[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate

C6H12O7S — CID 174538730

IUPAC[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C(O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C6H12O7S/c1-14(10,11)13-5-4(8)3(2-7)12-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1
InChIKeyKKOKNGUCGCXUPY-JDJSBBGDSA-N
MW228.22 g/mol
LogP-2.60
Rot. Bonds3

About [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate

[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 174538730) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID174538730
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C(O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C6H12O7S/c1-14(10,11)13-5-4(8)3(2-7)12-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1
InChIKeyKKOKNGUCGCXUPY-JDJSBBGDSA-N
XLogP-2.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
disodium;[(2R,3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate
CID 10430079
(2S,3S,4R,5R,6R)-6-(hydroxymethyl)-3,4-dimethoxyoxane-2,5-diol
CID 54319991
[(3R,4R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] trifluoromethanesulfonate
CID 162537270
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 91857142
[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 163162699
[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 78382942
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(1S,2S,3R,4R,5R,6S)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506478
[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506481

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate (CID 174538730) is [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C(O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is KKOKNGUCGCXUPY-JDJSBBGDSA-N. The full InChI is InChI=1S/C6H12O7S/c1-14(10,11)13-5-4(8)3(2-7)12-6(5)9/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1.
What are the key properties of [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 228.22 g/mol, XLogP of -2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 174538730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).