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

C10H21AsO7S — CID 163114107

IUPAC3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@@H]1CC[C@H](OCC(O)CS(=O)(=O)O)O1
InChIInChI=1S/C10H21AsO7S/c1-11(2,13)5-9-3-4-10(18-9)17-6-8(12)7-19(14,15)16/h8-10,12H,3-7H2,1-2H3,(H,14,15,16)/t8?,9-,10+/m0/s1
InChIKeyUQRUDNOEAJVCHV-CBMCFHRWSA-N
MW360.26 g/mol
LogP0.39
Rot. Bonds7

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

3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 163114107) has the molecular formula C10H21AsO7S and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
PubChem CID163114107
Molecular FormulaC10H21AsO7S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC Name3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@@H]1CC[C@H](OCC(O)CS(=O)(=O)O)O1
InChIInChI=1S/C10H21AsO7S/c1-11(2,13)5-9-3-4-10(18-9)17-6-8(12)7-19(14,15)16/h8-10,12H,3-7H2,1-2H3,(H,14,15,16)/t8?,9-,10+/m0/s1
InChIKeyUQRUDNOEAJVCHV-CBMCFHRWSA-N
XLogP0.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (CID 163114107) is 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is C[As](C)(=O)C[C@@H]1CC[C@H](OCC(O)CS(=O)(=O)O)O1.
What is the InChIKey of 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is UQRUDNOEAJVCHV-CBMCFHRWSA-N. The full InChI is InChI=1S/C10H21AsO7S/c1-11(2,13)5-9-3-4-10(18-9)17-6-8(12)7-19(14,15)16/h8-10,12H,3-7H2,1-2H3,(H,14,15,16)/t8?,9-,10+/m0/s1.
What are the key properties of 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 360.26 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-(dimethylarsorylmethyl)oxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 163114107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).