2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate

C17H32F4O3S2 — CID 2829823

IUPAC2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H32F4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26(22,23)24-15-17(20,21)16(18)19/h16H,2-15H2,1H3
InChIKeyOUSYJJKROZXERU-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.89
Rot. Bonds18

About 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate

2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate (PubChem CID 2829823) has the molecular formula C17H32F4O3S2 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate
PubChem CID2829823
Molecular FormulaC17H32F4O3S2
Molecular Weight424.57 g/mol
Exact Mass424.17
IUPAC Name2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate
SMILESCCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H32F4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26(22,23)24-15-17(20,21)16(18)19/h16H,2-15H2,1H3
InChIKeyOUSYJJKROZXERU-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate (CID 2829823) is 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate is CCCCCCCCCCCCSCCS(=O)(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate?
The InChIKey is OUSYJJKROZXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F4O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26(22,23)24-15-17(20,21)16(18)19/h16H,2-15H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate?
2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate has a molecular weight of 424.57 g/mol, XLogP of 5.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-dodecylsulfanylethanesulfonate is sourced from PubChem (CID 2829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).