2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid

C19H17F15O6S — CID 54052625

IUPAC2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H](C)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H17F15O6S/c1-9-3-4-12(41(35,36)37)11(5-9)6-10(2)7-38-8-13(20,21)39-18(31,32)19(33,34)40-17(29,30)15(24,25)14(22,23)16(26,27)28/h3-5,10H,6-8H2,1-2H3,(H,35,36,37)/t10-/m1/s1
InChIKeyLTZLXJPPWPJXHG-SNVBAGLBSA-N
MW658.38 g/mol
LogP6.67
Rot. Bonds14

About 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid

2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid (PubChem CID 54052625) has the molecular formula C19H17F15O6S and a molecular weight of 658.38 g/mol. Its IUPAC name is 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
PubChem CID54052625
Molecular FormulaC19H17F15O6S
Molecular Weight658.38 g/mol
Exact Mass658.05
IUPAC Name2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H](C)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H17F15O6S/c1-9-3-4-12(41(35,36)37)11(5-9)6-10(2)7-38-8-13(20,21)39-18(31,32)19(33,34)40-17(29,30)15(24,25)14(22,23)16(26,27)28/h3-5,10H,6-8H2,1-2H3,(H,35,36,37)/t10-/m1/s1
InChIKeyLTZLXJPPWPJXHG-SNVBAGLBSA-N
XLogP6.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.38
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid (CID 54052625) is 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@@H](C)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The InChIKey is LTZLXJPPWPJXHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17F15O6S/c1-9-3-4-12(41(35,36)37)11(5-9)6-10(2)7-38-8-13(20,21)39-18(31,32)19(33,34)40-17(29,30)15(24,25)14(22,23)16(26,27)28/h3-5,10H,6-8H2,1-2H3,(H,35,36,37)/t10-/m1/s1.
What are the key properties of 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid has a molecular weight of 658.38 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54052625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).