[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate

C14H19NO10S2 — CID 102124233

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate
SMILESO=S(=O)(O)O/N=C(\Cc1ccccc1)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO10S2/c16-7-9-11(17)12(18)13(19)14(23-9)24-26-10(15-25-27(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChIKeyIDPRNTTXBMHNJE-BXLHIMNRSA-N
MW425.44 g/mol
LogP-1.17
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate (PubChem CID 102124233) has the molecular formula C14H19NO10S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate
PubChem CID102124233
Molecular FormulaC14H19NO10S2
Molecular Weight425.44 g/mol
Exact Mass425.05
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate
SMILESO=S(=O)(O)O/N=C(\Cc1ccccc1)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO10S2/c16-7-9-11(17)12(18)13(19)14(23-9)24-26-10(15-25-27(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChIKeyIDPRNTTXBMHNJE-BXLHIMNRSA-N
XLogP-1.17
TPSA175.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
CID 125039907
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
CID 162994343
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate
CID 172983297
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-(trihydroxy-λ4-sulfanyl)oxyethanimidothioate
CID 163179402
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 162875474
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 14252391
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1Z)-5-methylsulfonyl-N-sulfooxypentanimidothioate
CID 102124231
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3-methoxyphenyl)-N-sulfooxyethanimidothioate
CID 90291053
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
CID 124928621
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3,4-dimethoxyphenyl)-N-sulfooxyethanimidothioate
CID 172963044
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate
CID 90658421
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate (CID 102124233) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate is O=S(=O)(O)O/N=C(\Cc1ccccc1)SO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate?
The InChIKey is IDPRNTTXBMHNJE-BXLHIMNRSA-N. The full InChI is InChI=1S/C14H19NO10S2/c16-7-9-11(17)12(18)13(19)14(23-9)24-26-10(15-25-27(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate has a molecular weight of 425.44 g/mol, XLogP of -1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy (1E)-2-phenyl-N-sulfooxyethanimidothioate is sourced from PubChem (CID 102124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).