[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C19H25F3O31S8 — CID 13384991

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyCWXYRIRKJWBIQL-TXSAWVTMSA-N
MW1062.91 g/mol
LogP-2.79
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 13384991) has the molecular formula C19H25F3O31S8 and a molecular weight of 1062.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID13384991
Molecular FormulaC19H25F3O31S8
Molecular Weight1062.91 g/mol
Exact Mass1061.81
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyCWXYRIRKJWBIQL-TXSAWVTMSA-N
XLogP-2.79
TPSA472.89 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.91
LogP ≤ 5-2.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(4-fluorophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 13384987
3-Trifluoromethylphenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53857629
3-trifluoromethylphenyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 54395317
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-[hydroxy(sulfo)methyl]-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-2-[hydroxy(sulfo)methyl]-4,5-disulfo-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxane-3,4,5-trisulfonic acid
CID 88693868
heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 173423789
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 13384995

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 13384991) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is CWXYRIRKJWBIQL-TXSAWVTMSA-N. The full InChI is InChI=1S/C19H25F3O31S8/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1062.91 g/mol, XLogP of -2.79, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 13384991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).