[(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

C18H25FO31S8 — CID 13384987

IUPAC[(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
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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/C18H25FO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyYZSDFBSAIWHAQN-TXSAWVTMSA-N
MW1012.90 g/mol
LogP-3.67
Rot. Bonds20

About [(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

[(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 (PubChem CID 13384987) has the molecular formula C18H25FO31S8 and a molecular weight of 1012.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID13384987
Molecular FormulaC18H25FO31S8
Molecular Weight1012.90 g/mol
Exact Mass1011.81
IUPAC Name[(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
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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/C18H25FO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyYZSDFBSAIWHAQN-TXSAWVTMSA-N
XLogP-3.67
TPSA472.89 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.90
LogP ≤ 5-3.67
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)-6-(4-fluorophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(F)cc2)[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)-6-(4-fluorophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is YZSDFBSAIWHAQN-TXSAWVTMSA-N. The full InChI is InChI=1S/C18H25FO31S8/c19-7-1-3-8(4-2-7)51-18-16(50-58(38,39)40)13(47-55(29,30)31)11(9(44-18)5-41-52(20,21)22)45-17-15(49-57(35,36)37)14(48-56(32,33)34)12(46-54(26,27)28)10(43-17)6-42-53(23,24)25/h1-4,9-18H,5-6H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/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)-6-(4-fluorophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(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 has a molecular weight of 1012.90 g/mol, XLogP of -3.67, 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)-6-(4-fluorophenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 13384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).