2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate

C16H31F3O3S2 — CID 4143825

IUPAC2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C16H31F3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24(20,21)22-15-16(17,18)19/h2-15H2,1H3
InChIKeyDXVVSRWWSKBVAA-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.55
Rot. Bonds16

About 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate

2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate (PubChem CID 4143825) has the molecular formula C16H31F3O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate
PubChem CID4143825
Molecular FormulaC16H31F3O3S2
Molecular Weight392.55 g/mol
Exact Mass392.17
IUPAC Name2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C16H31F3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24(20,21)22-15-16(17,18)19/h2-15H2,1H3
InChIKeyDXVVSRWWSKBVAA-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecylsulfanylethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate (CID 4143825) is 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate is CCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate?
The InChIKey is DXVVSRWWSKBVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24(20,21)22-15-16(17,18)19/h2-15H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate?
2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate has a molecular weight of 392.55 g/mol, XLogP of 5.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-dodecylsulfanylethanesulfonate is sourced from PubChem (CID 4143825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).