(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

C19H25F3O31S8 — CID 88693868

IUPAC(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
SMILESO=S(=O)(O)C(O)[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@]1(O)[C@@H]1O[C@H](C(O)S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@]1(O)S(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8/c20-17(21,22)5-2-1-3-6(4-5)54-12-16(28,59(43,44)45)18(29,60(46,47)48)13(25,7(53-12)9(23)55(31,32)33)11-15(27,58(40,41)42)19(30,61(49,50)51)14(26,57(37,38)39)8(52-11)10(24)56(34,35)36/h1-4,7-12,23-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t7-,8-,9?,10?,11+,12+,13+,14+,15-,16-,18-,19-/m1/s1
InChIKeyKLJFIKXSQMYEJK-UYNXOXINSA-N
MW1062.91 g/mol
LogP-7.68
Rot. Bonds12

About (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

(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 (PubChem CID 88693868) has the molecular formula C19H25F3O31S8 and a molecular weight of 1062.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88693868
Molecular FormulaC19H25F3O31S8
Molecular Weight1062.91 g/mol
Exact Mass1061.81
IUPAC Name(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
SMILESO=S(=O)(O)C(O)[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@]1(O)[C@@H]1O[C@H](C(O)S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@]1(O)S(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8/c20-17(21,22)5-2-1-3-6(4-5)54-12-16(28,59(43,44)45)18(29,60(46,47)48)13(25,7(53-12)9(23)55(31,32)33)11-15(27,58(40,41)42)19(30,61(49,50)51)14(26,57(37,38)39)8(52-11)10(24)56(34,35)36/h1-4,7-12,23-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t7-,8-,9?,10?,11+,12+,13+,14+,15-,16-,18-,19-/m1/s1
InChIKeyKLJFIKXSQMYEJK-UYNXOXINSA-N
XLogP-7.68
TPSA560.89 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.91
LogP ≤ 5-7.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(O)C(O)[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@]1(O)[C@@H]1O[C@H](C(O)S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@]1(O)S(=O)(=O)O.
What is the InChIKey of (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?
The InChIKey is KLJFIKXSQMYEJK-UYNXOXINSA-N. The full InChI is InChI=1S/C19H25F3O31S8/c20-17(21,22)5-2-1-3-6(4-5)54-12-16(28,59(43,44)45)18(29,60(46,47)48)13(25,7(53-12)9(23)55(31,32)33)11-15(27,58(40,41)42)19(30,61(49,50)51)14(26,57(37,38)39)8(52-11)10(24)56(34,35)36/h1-4,7-12,23-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t7-,8-,9?,10?,11+,12+,13+,14+,15-,16-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1062.91 g/mol, XLogP of -7.68, 12 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88693868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).