2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate

C10H11F3O3S2 — CID 4247712

IUPAC2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate
SMILESO=S(=O)(CCSc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C10H11F3O3S2/c11-10(12,13)8-16-18(14,15)7-6-17-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMEMOJSKWTUIZIO-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.69
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate

2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate (PubChem CID 4247712) has the molecular formula C10H11F3O3S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate
PubChem CID4247712
Molecular FormulaC10H11F3O3S2
Molecular Weight300.32 g/mol
Exact Mass300.01
IUPAC Name2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate
SMILESO=S(=O)(CCSc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C10H11F3O3S2/c11-10(12,13)8-16-18(14,15)7-6-17-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyMEMOJSKWTUIZIO-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylsulfanylethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate (CID 4247712) is 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate is O=S(=O)(CCSc1ccccc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate?
The InChIKey is MEMOJSKWTUIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S2/c11-10(12,13)8-16-18(14,15)7-6-17-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate?
2,2,2-trifluoroethyl 2-phenylsulfanylethanesulfonate has a molecular weight of 300.32 g/mol, XLogP of 2.69, 6 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-phenylsulfanylethanesulfonate is sourced from PubChem (CID 4247712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).