2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid

C26H42F4O4S — CID 89047669

IUPAC2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-34-25-23(29)21(27)22(28)24(30)26(25)35(31,32)33/h20H,3-19H2,1-2H3,(H,31,32,33)
InChIKeyYHMAYVJVRHJFPK-UHFFFAOYSA-N
MW526.68 g/mol
LogP8.77
Rot. Bonds20

About 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid

2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid (PubChem CID 89047669) has the molecular formula C26H42F4O4S and a molecular weight of 526.68 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid
PubChem CID89047669
Molecular FormulaC26H42F4O4S
Molecular Weight526.68 g/mol
Exact Mass526.27
IUPAC Name2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-34-25-23(29)21(27)22(28)24(30)26(25)35(31,32)33/h20H,3-19H2,1-2H3,(H,31,32,33)
InChIKeyYHMAYVJVRHJFPK-UHFFFAOYSA-N
XLogP8.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid (CID 89047669) is 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid is CCCCCCCCCCC(CCCCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid?
The InChIKey is YHMAYVJVRHJFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F4O4S/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-34-25-23(29)21(27)22(28)24(30)26(25)35(31,32)33/h20H,3-19H2,1-2H3,(H,31,32,33).
What are the key properties of 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid?
2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid has a molecular weight of 526.68 g/mol, XLogP of 8.77, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(2-octyldodecoxy)benzenesulfonic acid is sourced from PubChem (CID 89047669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).