5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid

C19H22F10O4S — CID 140904191

IUPAC5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C19H22F10O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)33-18(26,27)16(22,23)15(20,21)17(24,25)19(28,29)34(30,31)32/h7-9H,1-6H3,(H,30,31,32)
InChIKeyYSIJTUKVRBRIPD-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.64
Rot. Bonds7

About 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid

5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid (PubChem CID 140904191) has the molecular formula C19H22F10O4S and a molecular weight of 536.43 g/mol. Its IUPAC name is 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
PubChem CID140904191
Molecular FormulaC19H22F10O4S
Molecular Weight536.43 g/mol
Exact Mass536.11
IUPAC Name5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C19H22F10O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)33-18(26,27)16(22,23)15(20,21)17(24,25)19(28,29)34(30,31)32/h7-9H,1-6H3,(H,30,31,32)
InChIKeyYSIJTUKVRBRIPD-UHFFFAOYSA-N
XLogP6.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid?
The IUPAC name of 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid (CID 140904191) is 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid.
What is the SMILES notation for 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid?
The canonical SMILES for 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid is CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid?
The InChIKey is YSIJTUKVRBRIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F10O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)33-18(26,27)16(22,23)15(20,21)17(24,25)19(28,29)34(30,31)32/h7-9H,1-6H3,(H,30,31,32).
What are the key properties of 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid?
5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid has a molecular weight of 536.43 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3,4,4,5,5-decafluoropentane-1-sulfonic acid is sourced from PubChem (CID 140904191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).