4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C18H20F4O5S — CID 89153454

IUPAC4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OCCOC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C18H20F4O5S/c19-12-14(21)17(28(23,24)25)15(22)13(20)16(12)26-1-2-27-18-6-9-3-10(7-18)5-11(4-9)8-18/h9-11H,1-8H2,(H,23,24,25)
InChIKeyCIMMXBJFLRKTDK-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.85
Rot. Bonds6

About 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 89153454) has the molecular formula C18H20F4O5S and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID89153454
Molecular FormulaC18H20F4O5S
Molecular Weight424.41 g/mol
Exact Mass424.10
IUPAC Name4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OCCOC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C18H20F4O5S/c19-12-14(21)17(28(23,24)25)15(22)13(20)16(12)26-1-2-27-18-6-9-3-10(7-18)5-11(4-9)8-18/h9-11H,1-8H2,(H,23,24,25)
InChIKeyCIMMXBJFLRKTDK-UHFFFAOYSA-N
XLogP3.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid
CID 154540791
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
CID 176596866
3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
CID 177131757
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013927
2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013877
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
1-(2-bromoethoxy)adamantane
CID 2379498
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604252
2-[2-(1-adamantyloxy)-2-oxoethyl]-3,4,5,6-tetraiodobenzenesulfonic acid
CID 177131934

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 89153454) is 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OCCOC23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is CIMMXBJFLRKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4O5S/c19-12-14(21)17(28(23,24)25)15(22)13(20)16(12)26-1-2-27-18-6-9-3-10(7-18)5-11(4-9)8-18/h9-11H,1-8H2,(H,23,24,25).
What are the key properties of 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 424.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 89153454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).