2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate

C16H31F3O5S2 — CID 3459936

IUPAC2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C16H31F3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-25(20,21)13-14-26(22,23)24-15-16(17,18)19/h2-15H2,1H3
InChIKeyOIUBMDQQZLOAFQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.23
Rot. Bonds16

About 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate

2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate (PubChem CID 3459936) has the molecular formula C16H31F3O5S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate
PubChem CID3459936
Molecular FormulaC16H31F3O5S2
Molecular Weight424.55 g/mol
Exact Mass424.16
IUPAC Name2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C16H31F3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-25(20,21)13-14-26(22,23)24-15-16(17,18)19/h2-15H2,1H3
InChIKeyOIUBMDQQZLOAFQ-UHFFFAOYSA-N
XLogP4.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dodecylsulfonylethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate (CID 3459936) is 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate is CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate?
The InChIKey is OIUBMDQQZLOAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-25(20,21)13-14-26(22,23)24-15-16(17,18)19/h2-15H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate?
2,2,2-trifluoroethyl 2-dodecylsulfonylethanesulfonate has a molecular weight of 424.55 g/mol, XLogP of 4.23, 16 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-dodecylsulfonylethanesulfonate is sourced from PubChem (CID 3459936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).