2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid

C19H18F6O5S2 — CID 153313530

IUPAC2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid
SMILESCCc1ccc(C(c2ccc(S(=O)(=O)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C19H18F6O5S2/c1-3-12-5-6-14(11-16(12)32(28,29)30)17(18(20,21)22,19(23,24)25)13-7-9-15(10-8-13)31(26,27)4-2/h5-11H,3-4H2,1-2H3,(H,28,29,30)
InChIKeyKACPMTHGFWYDGO-UHFFFAOYSA-N
MW504.47 g/mol
LogP4.70
Rot. Bonds6

About 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid

2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid (PubChem CID 153313530) has the molecular formula C19H18F6O5S2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid
PubChem CID153313530
Molecular FormulaC19H18F6O5S2
Molecular Weight504.47 g/mol
Exact Mass504.05
IUPAC Name2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid
SMILESCCc1ccc(C(c2ccc(S(=O)(=O)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C19H18F6O5S2/c1-3-12-5-6-14(11-16(12)32(28,29)30)17(18(20,21)22,19(23,24)25)13-7-9-15(10-8-13)31(26,27)4-2/h5-11H,3-4H2,1-2H3,(H,28,29,30)
InChIKeyKACPMTHGFWYDGO-UHFFFAOYSA-N
XLogP4.70
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid (CID 153313530) is 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid is CCc1ccc(C(c2ccc(S(=O)(=O)CC)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid?
The InChIKey is KACPMTHGFWYDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O5S2/c1-3-12-5-6-14(11-16(12)32(28,29)30)17(18(20,21)22,19(23,24)25)13-7-9-15(10-8-13)31(26,27)4-2/h5-11H,3-4H2,1-2H3,(H,28,29,30).
What are the key properties of 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid?
2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid has a molecular weight of 504.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(4-ethylsulfonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 153313530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).