(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride

C19H28ClF3O8S — CID 127028057

IUPAC(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
InChIKeyQLLVZUHMFIMTEU-FEFVVEBNSA-M
MW508.94 g/mol
LogP-4.62
Rot. Bonds10

About (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride

(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride (PubChem CID 127028057) has the molecular formula C19H28ClF3O8S and a molecular weight of 508.94 g/mol. Its IUPAC name is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
PubChem CID127028057
Molecular FormulaC19H28ClF3O8S
Molecular Weight508.94 g/mol
Exact Mass508.11
IUPAC Name(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride
SMILESOC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO.[Cl-]
InChIInChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
InChIKeyQLLVZUHMFIMTEU-FEFVVEBNSA-M
XLogP-4.62
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 5-4.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The IUPAC name of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride (CID 127028057) is (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride.
What is the SMILES notation for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The canonical SMILES for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@H](OCc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)CO.[Cl-].
What is the InChIKey of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
The InChIKey is QLLVZUHMFIMTEU-FEFVVEBNSA-M. The full InChI is InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride?
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride has a molecular weight of 508.94 g/mol, XLogP of -4.62, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[[3-(trifluoromethyl)phenyl]methoxy]hexane-1,2,3,5-tetrol chloride is sourced from PubChem (CID 127028057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).