1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate

C10H8F5O4S- — CID 151822916

IUPAC1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F5O4S/c11-9(12,13)8(10(14,15)20(16,17)18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18)/p-1
InChIKeySCZUSPGPWQWMET-UHFFFAOYSA-M
MW319.23 g/mol
LogP2.27
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate (PubChem CID 151822916) has the molecular formula C10H8F5O4S- and a molecular weight of 319.23 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
PubChem CID151822916
Molecular FormulaC10H8F5O4S-
Molecular Weight319.23 g/mol
Exact Mass319.01
IUPAC Name1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F5O4S/c11-9(12,13)8(10(14,15)20(16,17)18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18)/p-1
InChIKeySCZUSPGPWQWMET-UHFFFAOYSA-M
XLogP2.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 15970770
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
CID 102122262
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
CID 158104341
2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 162423175
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
CID 11566456
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
2,2-difluoro-3-phenyl-3-phenylmethoxypropanoic acid
CID 139665547
[(2R,3R)-1,4-dibromo-3-phenylmethoxybutan-2-yl]oxymethylbenzene
CID 101207998

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate (CID 151822916) is 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate?
The InChIKey is SCZUSPGPWQWMET-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F5O4S/c11-9(12,13)8(10(14,15)20(16,17)18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate has a molecular weight of 319.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-phenylmethoxypropane-1-sulfonate is sourced from PubChem (CID 151822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).