2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

C37H42F8O15S2 — CID 158659131

IUPAC2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H28F8O15S.C18H15S/c20-16(21,17(22,23)42-18(24,25)19(26,27)43(35,36)37)2-1-3-38-14-12(34)10(32)13(7(5-29)40-14)41-15-11(33)9(31)8(30)6(4-28)39-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-15,28-34H,1-5H2,(H,35,36,37);1-15H/q;+1/p-1/t6?,7?,8-,9+,10-,11?,12?,13-,14-,15-;/m1./s1
InChIKeyICNKNHDFJFXMDY-OHZZWBPASA-M
MW942.85 g/mol
LogP2.16
Rot. Bonds17

About 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium

2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (PubChem CID 158659131) has the molecular formula C37H42F8O15S2 and a molecular weight of 942.85 g/mol. Its IUPAC name is 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
PubChem CID158659131
Molecular FormulaC37H42F8O15S2
Molecular Weight942.85 g/mol
Exact Mass942.18
IUPAC Name2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H28F8O15S.C18H15S/c20-16(21,17(22,23)42-18(24,25)19(26,27)43(35,36)37)2-1-3-38-14-12(34)10(32)13(7(5-29)40-14)41-15-11(33)9(31)8(30)6(4-28)39-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-15,28-34H,1-5H2,(H,35,36,37);1-15H/q;+1/p-1/t6?,7?,8-,9+,10-,11?,12?,13-,14-,15-;/m1./s1
InChIKeyICNKNHDFJFXMDY-OHZZWBPASA-M
XLogP2.16
TPSA244.96 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.85
LogP ≤ 52.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium (CID 158659131) is 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
The InChIKey is ICNKNHDFJFXMDY-OHZZWBPASA-M. The full InChI is InChI=1S/C19H28F8O15S.C18H15S/c20-16(21,17(22,23)42-18(24,25)19(26,27)43(35,36)37)2-1-3-38-14-12(34)10(32)13(7(5-29)40-14)41-15-11(33)9(31)8(30)6(4-28)39-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-15,28-34H,1-5H2,(H,35,36,37);1-15H/q;+1/p-1/t6?,7?,8-,9+,10-,11?,12?,13-,14-,15-;/m1./s1.
What are the key properties of 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium?
2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium has a molecular weight of 942.85 g/mol, XLogP of 2.16, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,1,2,2-tetrafluoropentoxy]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158659131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).