[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate

C16H23NO9S2 — CID 131752368

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate
SMILESO=S(=O)(O)O/N=C(\CCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+
InChIKeyAAVHHGNQWFTUKS-SFQUDFHCSA-N
MW437.49 g/mol
LogP-0.32
Rot. Bonds8

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate (PubChem CID 131752368) has the molecular formula C16H23NO9S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate
PubChem CID131752368
Molecular FormulaC16H23NO9S2
Molecular Weight437.49 g/mol
Exact Mass437.08
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate
SMILESO=S(=O)(O)O/N=C(\CCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+
InChIKeyAAVHHGNQWFTUKS-SFQUDFHCSA-N
XLogP-0.32
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Gluconasturtiin
CID 656555
Glucotropaeolin
CID 9548605
1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose
CID 415565
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 656568
Benzyl glucosinolate
CID 6537197
(2R)-2-Hydroxy-2-phenylethyl glucosinolate
CID 12897776
Phenethyl glucosinolate
CID 15560248
Glucosinalbin
CID 9601115
Glucotropeolin(1-)
CID 21600402
Desulfoglucotropeolin
CID 11953793
4-Phenylbutyl glucosinolate
CID 131752363
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate
CID 437038

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate (CID 131752368) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate is O=S(=O)(O)O/N=C(\CCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate?
The InChIKey is AAVHHGNQWFTUKS-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate has a molecular weight of 437.49 g/mol, XLogP of -0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate is sourced from PubChem (CID 131752368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).