1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium

C21H17F5O4S2 — CID 86612198

IUPAC1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H3F5O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-15H;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyXNDQSSKLGQJIHB-UHFFFAOYSA-M
MW492.49 g/mol
LogP4.83
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 86612198) has the molecular formula C21H17F5O4S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium
PubChem CID86612198
Molecular FormulaC21H17F5O4S2
Molecular Weight492.49 g/mol
Exact Mass492.05
IUPAC Name1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H3F5O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-15H;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyXNDQSSKLGQJIHB-UHFFFAOYSA-M
XLogP4.83
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium (CID 86612198) is 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is XNDQSSKLGQJIHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C3H3F5O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-2(5,6)1(9)3(7,8)13(10,11)12/h1-15H;1,9H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 492.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86612198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).