3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid

C10H11F3O6S2 — CID 129061748

IUPAC3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O6S2/c1-7-2-4-8(5-3-7)21(17,18)19-9(10(11,12)13)6-20(14,15)16/h2-5,9H,6H2,1H3,(H,14,15,16)
InChIKeyIGBSWPHKDXSUOS-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.52
Rot. Bonds5

About 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid (PubChem CID 129061748) has the molecular formula C10H11F3O6S2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
PubChem CID129061748
Molecular FormulaC10H11F3O6S2
Molecular Weight348.32 g/mol
Exact Mass347.99
IUPAC Name3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O6S2/c1-7-2-4-8(5-3-7)21(17,18)19-9(10(11,12)13)6-20(14,15)16/h2-5,9H,6H2,1H3,(H,14,15,16)
InChIKeyIGBSWPHKDXSUOS-UHFFFAOYSA-N
XLogP1.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1,1,1,3,3-pentafluoropropan-2-yl 4-methylbenzenesulfonate;sulfo ethanesulfonate
CID 160630375
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
CID 594757
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 100987257
(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
CID 118011189
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid (CID 129061748) is 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid is Cc1ccc(S(=O)(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid?
The InChIKey is IGBSWPHKDXSUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O6S2/c1-7-2-4-8(5-3-7)21(17,18)19-9(10(11,12)13)6-20(14,15)16/h2-5,9H,6H2,1H3,(H,14,15,16).
What are the key properties of 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid has a molecular weight of 348.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid is sourced from PubChem (CID 129061748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).