1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid

C9H7F5O3S — CID 54168941

IUPAC1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(C(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F5O3S/c10-7(6-4-2-1-3-5-6)8(11,9(12,13)14)18(15,16)17/h1-5,7H,(H,15,16,17)
InChIKeyOTQMXAMYVILQAS-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.81
Rot. Bonds3

About 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid

1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid (PubChem CID 54168941) has the molecular formula C9H7F5O3S and a molecular weight of 290.21 g/mol. Its IUPAC name is 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
PubChem CID54168941
Molecular FormulaC9H7F5O3S
Molecular Weight290.21 g/mol
Exact Mass290.00
IUPAC Name1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(C(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F5O3S/c10-7(6-4-2-1-3-5-6)8(11,9(12,13)14)18(15,16)17/h1-5,7H,(H,15,16,17)
InChIKeyOTQMXAMYVILQAS-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2S)-N',N'-dimethyl-1,2-diphenylethane-1,2-diamine;trifluoromethanesulfonic acid
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CID 11441475
CID 11441475
benzene;trifluoromethanesulfonic acid
CID 87157881
(1-hydroxy-2,2-diphenylethyl)phosphonic acid;trifluoromethanesulfonic acid
CID 161423023
benzenesulfonyl(phenyl)methanol
CID 174895803
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
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[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid?
The IUPAC name of 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid (CID 54168941) is 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid is O=S(=O)(O)C(F)(C(F)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid?
The InChIKey is OTQMXAMYVILQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O3S/c10-7(6-4-2-1-3-5-6)8(11,9(12,13)14)18(15,16)17/h1-5,7H,(H,15,16,17).
What are the key properties of 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid?
1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid has a molecular weight of 290.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid is sourced from PubChem (CID 54168941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).