1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium

C21H16F6O4S2 — CID 87209404

IUPAC1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1
InChIKeyOJSMSCMIUOVANS-UHFFFAOYSA-M
MW510.48 g/mol
LogP5.74
Rot. Bonds6

About 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium

1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium (PubChem CID 87209404) has the molecular formula C21H16F6O4S2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium
PubChem CID87209404
Molecular FormulaC21H16F6O4S2
Molecular Weight510.48 g/mol
Exact Mass510.04
IUPAC Name1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H2F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1
InChIKeyOJSMSCMIUOVANS-UHFFFAOYSA-M
XLogP5.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
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 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium (CID 87209404) is 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium?
The InChIKey is OJSMSCMIUOVANS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C3H2F6O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1-15H;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium?
1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium has a molecular weight of 510.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).