3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid

C10H21AsO10S — CID 101121413

IUPAC3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@](O)(OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO10S/c1-11(2,16)3-7-8(13)9(14)10(15,21-7)20-4-6(12)5-22(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyIZKJFPOWICWVHQ-BHRXDNSCSA-N
MW408.26 g/mol
LogP-2.35
Rot. Bonds7

About 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid

3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 101121413) has the molecular formula C10H21AsO10S and a molecular weight of 408.26 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
PubChem CID101121413
Molecular FormulaC10H21AsO10S
Molecular Weight408.26 g/mol
Exact Mass408.01
IUPAC Name3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@](O)(OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO10S/c1-11(2,16)3-7-8(13)9(14)10(15,21-7)20-4-6(12)5-22(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyIZKJFPOWICWVHQ-BHRXDNSCSA-N
XLogP-2.35
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (CID 101121413) is 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is C[As](C)(=O)C[C@H]1O[C@](O)(OCC(O)CS(=O)(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is IZKJFPOWICWVHQ-BHRXDNSCSA-N. The full InChI is InChI=1S/C10H21AsO10S/c1-11(2,16)3-7-8(13)9(14)10(15,21-7)20-4-6(12)5-22(17,18)19/h6-9,12-15H,3-5H2,1-2H3,(H,17,18,19)/t6?,7-,8-,9-,10-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 408.26 g/mol, XLogP of -2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 101121413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).