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

C10H21AsO9S — CID 11846774

IUPAC(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@@H](OC[C@H](O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/t6-,7+,8+,9+,10+/m0/s1
InChIKeyKSWXPPREIUKIQL-VAPHQMJDSA-N
MW392.26 g/mol
LogP-1.67
Rot. Bonds7

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

(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 11846774) has the molecular formula C10H21AsO9S and a molecular weight of 392.26 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
PubChem CID11846774
Molecular FormulaC10H21AsO9S
Molecular Weight392.26 g/mol
Exact Mass392.01
IUPAC Name(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
SMILESC[As](C)(=O)C[C@H]1O[C@@H](OC[C@H](O)CS(=O)(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/t6-,7+,8+,9+,10+/m0/s1
InChIKeyKSWXPPREIUKIQL-VAPHQMJDSA-N
XLogP-1.67
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid (CID 11846774) is (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is C[As](C)(=O)C[C@H]1O[C@@H](OC[C@H](O)CS(=O)(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is KSWXPPREIUKIQL-VAPHQMJDSA-N. The full InChI is InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/t6-,7+,8+,9+,10+/m0/s1.
What are the key properties of (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid?
(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 392.26 g/mol, XLogP of -1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 11846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).