2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate

C10H11F3O5S2 — CID 4285348

IUPAC2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate
SMILESO=S(=O)(CCS(=O)(=O)c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C10H11F3O5S2/c11-10(12,13)8-18-20(16,17)7-6-19(14,15)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyBVFKCJHDZWZVKU-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.37
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate

2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate (PubChem CID 4285348) has the molecular formula C10H11F3O5S2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate
PubChem CID4285348
Molecular FormulaC10H11F3O5S2
Molecular Weight332.32 g/mol
Exact Mass332.00
IUPAC Name2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate
SMILESO=S(=O)(CCS(=O)(=O)c1ccccc1)OCC(F)(F)F
InChIInChI=1S/C10H11F3O5S2/c11-10(12,13)8-18-20(16,17)7-6-19(14,15)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyBVFKCJHDZWZVKU-UHFFFAOYSA-N
XLogP1.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate (CID 4285348) is 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate is O=S(=O)(CCS(=O)(=O)c1ccccc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate?
The InChIKey is BVFKCJHDZWZVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O5S2/c11-10(12,13)8-18-20(16,17)7-6-19(14,15)9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate?
2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate has a molecular weight of 332.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(benzenesulfonyl)ethanesulfonate is sourced from PubChem (CID 4285348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).