potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate

C12H15KO9S2 — CID 23706226

IUPACpotassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate
SMILESO=S(=O)([O-])Oc1ccccc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C12H16O9S2.K/c13-5-7-9(14)10(15)11(16)12(20-7)22-8-4-2-1-3-6(8)21-23(17,18)19;/h1-4,7,9-16H,5H2,(H,17,18,19);/q;+1/p-1/t7-,9-,10+,11-,12+;/m1./s1
InChIKeyFRXSBOGUOADSLP-YGPFZAKASA-M
MW406.48 g/mol
LogP-4.58
Rot. Bonds5

About potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate

potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate (PubChem CID 23706226) has the molecular formula C12H15KO9S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate.

Molecular Properties

Compound Namepotassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate
PubChem CID23706226
Molecular FormulaC12H15KO9S2
Molecular Weight406.48 g/mol
Exact Mass405.98
IUPAC Namepotassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate
SMILESO=S(=O)([O-])Oc1ccccc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K+]
InChIInChI=1S/C12H16O9S2.K/c13-5-7-9(14)10(15)11(16)12(20-7)22-8-4-2-1-3-6(8)21-23(17,18)19;/h1-4,7,9-16H,5H2,(H,17,18,19);/q;+1/p-1/t7-,9-,10+,11-,12+;/m1./s1
InChIKeyFRXSBOGUOADSLP-YGPFZAKASA-M
XLogP-4.58
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-4.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131854848
2,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 10323550
5,8-dihydroxy-2,3-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnaphthalene-1,4-dione
CID 135623717
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-methoxybenzenecarboximidothioate
CID 10405281
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71725197
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088

Frequently Asked Questions

What is the IUPAC name of potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate?
The IUPAC name of potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate (CID 23706226) is potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate.
What is the SMILES notation for potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate?
The canonical SMILES for potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate is O=S(=O)([O-])Oc1ccccc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K+].
What is the InChIKey of potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate?
The InChIKey is FRXSBOGUOADSLP-YGPFZAKASA-M. The full InChI is InChI=1S/C12H16O9S2.K/c13-5-7-9(14)10(15)11(16)12(20-7)22-8-4-2-1-3-6(8)21-23(17,18)19;/h1-4,7,9-16H,5H2,(H,17,18,19);/q;+1/p-1/t7-,9-,10+,11-,12+;/m1./s1.
What are the key properties of potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate?
potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate has a molecular weight of 406.48 g/mol, XLogP of -4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl] sulfate is sourced from PubChem (CID 23706226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).