[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid

C6H13O11PS — CID 86289122

IUPAC[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
SMILESO=P(O)(O)OCC1(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1
InChIKeyIZVMCURFIBVEOJ-VRPWFDPXSA-N
MW324.20 g/mol
LogP-3.21
Rot. Bonds5

About [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid

[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid (PubChem CID 86289122) has the molecular formula C6H13O11PS and a molecular weight of 324.20 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
PubChem CID86289122
Molecular FormulaC6H13O11PS
Molecular Weight324.20 g/mol
Exact Mass323.99
IUPAC Name[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
SMILESO=P(O)(O)OCC1(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1
InChIKeyIZVMCURFIBVEOJ-VRPWFDPXSA-N
XLogP-3.21
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.20
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid (CID 86289122) is [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid is O=P(O)(O)OCC1(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid?
The InChIKey is IZVMCURFIBVEOJ-VRPWFDPXSA-N. The full InChI is InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1.
What are the key properties of [(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid?
[(2S,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid has a molecular weight of 324.20 g/mol, XLogP of -3.21, 5 rotatable bonds, 6 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-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid is sourced from PubChem (CID 86289122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).