[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate

C13H16F12O12S4 — CID 21102960

IUPAC[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C13H16F12O12S4/c14-10(15,16)5-38(26,27)34-1-9(2-35-39(28,29)6-11(17,18)19,3-36-40(30,31)7-12(20,21)22)4-37-41(32,33)8-13(23,24)25/h1-8H2
InChIKeyMSQNTMADSAAUQY-UHFFFAOYSA-N
MW720.50 g/mol
LogP1.61
Rot. Bonds16

About [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate

[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 21102960) has the molecular formula C13H16F12O12S4 and a molecular weight of 720.50 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
PubChem CID21102960
Molecular FormulaC13H16F12O12S4
Molecular Weight720.50 g/mol
Exact Mass719.93
IUPAC Name[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C13H16F12O12S4/c14-10(15,16)5-38(26,27)34-1-9(2-35-39(28,29)6-11(17,18)19,3-36-40(30,31)7-12(20,21)22)4-37-41(32,33)8-13(23,24)25/h1-8H2
InChIKeyMSQNTMADSAAUQY-UHFFFAOYSA-N
XLogP1.61
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate (CID 21102960) is [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F.
What is the InChIKey of [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is MSQNTMADSAAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F12O12S4/c14-10(15,16)5-38(26,27)34-1-9(2-35-39(28,29)6-11(17,18)19,3-36-40(30,31)7-12(20,21)22)4-37-41(32,33)8-13(23,24)25/h1-8H2.
What are the key properties of [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate?
[3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 720.50 g/mol, XLogP of 1.61, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethylsulfonyloxy)-2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)propyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).