1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid

C11H11F5O4S — CID 150146876

IUPAC1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F5O4S/c12-10(13,14)9(11(15,16)21(17,18)19)20-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18,19)
InChIKeyFELAXVLATALLHY-UHFFFAOYSA-N
MW334.26 g/mol
LogP2.66
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid (PubChem CID 150146876) has the molecular formula C11H11F5O4S and a molecular weight of 334.26 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid
PubChem CID150146876
Molecular FormulaC11H11F5O4S
Molecular Weight334.26 g/mol
Exact Mass334.03
IUPAC Name1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F5O4S/c12-10(13,14)9(11(15,16)21(17,18)19)20-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18,19)
InChIKeyFELAXVLATALLHY-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-2-(4-fluorophenyl)ethyl trifluoromethanesulfonate
CID 118938600
2,2,2-Trifluoro-1-phenylethyl trifluoromethanesulfonate
CID 11666699
3-Phenyl-1-(trifluoromethanesulfonyloxy)propane
CID 13452363
[(1R)-2,2,2-trifluoro-1-phenylethyl] trifluoromethanesulfonate
CID 21051382
Trifluoromethanesulfonic acid phenethyl ester
CID 11149470
2-Methoxy-3-phenylpropane-1-sulfonyl chloride
CID 115046417
3-(4-Fluorophenyl)-2-methoxypropane-1-sulfonyl chloride
CID 131449573
[2-Phenyl-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
CID 13705494
5-(4-Ethenylphenyl)perfluoro-3-oxapentylsulfonic acid
CID 49818333
2-[2-(4-Ethylphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 49818335
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
(5-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate
CID 177852719

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid (CID 150146876) is 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(OCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid?
The InChIKey is FELAXVLATALLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5O4S/c12-10(13,14)9(11(15,16)21(17,18)19)20-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18,19).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid has a molecular weight of 334.26 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2-phenylethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 150146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).