[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate

C6H11O8S- — CID 86289119

IUPAC[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate
SMILESO=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1
InChIKeyQTQNAYQDKCBJTC-VRPWFDPXSA-M
MW243.21 g/mol
LogP-3.67
Rot. Bonds3

About [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate

[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate (PubChem CID 86289119) has the molecular formula C6H11O8S- and a molecular weight of 243.21 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate
PubChem CID86289119
Molecular FormulaC6H11O8S-
Molecular Weight243.21 g/mol
Exact Mass243.02
IUPAC Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate
SMILESO=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1
InChIKeyQTQNAYQDKCBJTC-VRPWFDPXSA-M
XLogP-3.67
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-3.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate?
The IUPAC name of [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate (CID 86289119) is [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate.
What is the SMILES notation for [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate?
The canonical SMILES for [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate is O=S(=O)([O-])C[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate?
The InChIKey is QTQNAYQDKCBJTC-VRPWFDPXSA-M. The full InChI is InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1.
What are the key properties of [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate?
[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate has a molecular weight of 243.21 g/mol, XLogP of -3.67, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonate is sourced from PubChem (CID 86289119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).