2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate

C12H17F9O9S3 — CID 21103027

IUPAC2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate
SMILESCCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H17F9O9S3/c1-2-9(3-28-31(22,23)6-10(13,14)15,4-29-32(24,25)7-11(16,17)18)5-30-33(26,27)8-12(19,20)21/h2-8H2,1H3
InChIKeyXBGHWVHKPWUNQO-UHFFFAOYSA-N
MW572.44 g/mol
LogP2.11
Rot. Bonds13

About 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate

2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21103027) has the molecular formula C12H17F9O9S3 and a molecular weight of 572.44 g/mol. Its IUPAC name is 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate
PubChem CID21103027
Molecular FormulaC12H17F9O9S3
Molecular Weight572.44 g/mol
Exact Mass571.99
IUPAC Name2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate
SMILESCCC(COS(=O)(=O)CC(F)(F)F)(COS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H17F9O9S3/c1-2-9(3-28-31(22,23)6-10(13,14)15,4-29-32(24,25)7-11(16,17)18)5-30-33(26,27)8-12(19,20)21/h2-8H2,1H3
InChIKeyXBGHWVHKPWUNQO-UHFFFAOYSA-N
XLogP2.11
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate (CID 21103027) is 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate is CCC(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 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is XBGHWVHKPWUNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9O9S3/c1-2-9(3-28-31(22,23)6-10(13,14)15,4-29-32(24,25)7-11(16,17)18)5-30-33(26,27)8-12(19,20)21/h2-8H2,1H3.
What are the key properties of 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate?
2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 572.44 g/mol, XLogP of 2.11, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,2-trifluoroethylsulfonyloxymethyl)butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).