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

C22H34F4O4S — CID 89047786

IUPAC2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid
SMILESCCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-30-21-19(25)17(23)18(24)20(26)22(21)31(27,28)29/h16H,3-15H2,1-2H3,(H,27,28,29)
InChIKeyLGZPLAYQZLPSJT-UHFFFAOYSA-N
MW470.57 g/mol
LogP7.21
Rot. Bonds16

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

2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid (PubChem CID 89047786) has the molecular formula C22H34F4O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid
PubChem CID89047786
Molecular FormulaC22H34F4O4S
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid
SMILESCCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-30-21-19(25)17(23)18(24)20(26)22(21)31(27,28)29/h16H,3-15H2,1-2H3,(H,27,28,29)
InChIKeyLGZPLAYQZLPSJT-UHFFFAOYSA-N
XLogP7.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.21
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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Related Compounds

4-Dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 23074820
4-Dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 23088405
2,4-Didodecoxy-3,5,6-trifluorobenzenesulfonic acid
CID 57981539
4-(1-Adamantylmethoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 57981548
2,3,5,6-Tetrafluoro-4-hexadecoxybenzenesulfonate
CID 58030912
2,3,5,6-Tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2,3,5,6-Tetrafluoro-4-octadecoxybenzenesulfonate
CID 58030925
2,3,5,6-Tetrafluoro-4-octadecoxybenzenesulfonic acid
CID 58030926
2-Dodecoxy-3,5,6-trifluoro-4-methylbenzenesulfonic acid
CID 58079138
1,2,3,4-Tetrafluoro-5-(2-octyldodecoxy)-6-oxidoperoxysulfanylbenzene
CID 59414756
1,2,3,4-Tetrafluoro-5-(2-octyldodecoxy)-6-(trioxidanylsulfanyl)benzene
CID 59414757
2-Dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid
CID 59414790

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid (CID 89047786) is 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid is CCCCCCCCC(CCCCCC)COc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid?
The InChIKey is LGZPLAYQZLPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F4O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-30-21-19(25)17(23)18(24)20(26)22(21)31(27,28)29/h16H,3-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid?
2,3,4,5-tetrafluoro-6-(2-hexyldecoxy)benzenesulfonic acid has a molecular weight of 470.57 g/mol, XLogP of 7.21, 16 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-hexyldecoxy)benzenesulfonic acid is sourced from PubChem (CID 89047786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).