2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid

C15H14F4O4S — CID 154540791

IUPAC2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OC23CC4CC(C2)C(C4)C3)c(F)c1F
InChIInChI=1S/C15H14F4O4S/c16-9-11(18)14(24(20,21)22)12(19)10(17)13(9)23-15-3-6-1-7(4-15)8(2-6)5-15/h6-8H,1-5H2,(H,20,21,22)
InChIKeyWUGVVRFKCCTURN-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.45
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid (PubChem CID 154540791) has the molecular formula C15H14F4O4S and a molecular weight of 366.33 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid
PubChem CID154540791
Molecular FormulaC15H14F4O4S
Molecular Weight366.33 g/mol
Exact Mass366.05
IUPAC Name2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OC23CC4CC(C2)C(C4)C3)c(F)c1F
InChIInChI=1S/C15H14F4O4S/c16-9-11(18)14(24(20,21)22)12(19)10(17)13(9)23-15-3-6-1-7(4-15)8(2-6)5-15/h6-8H,1-5H2,(H,20,21,22)
InChIKeyWUGVVRFKCCTURN-UHFFFAOYSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-adamantyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153454
2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
CID 176604292
5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 121316547
2,3,5,6-tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604252
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
5-methoxyadamantan-2-amine
CID 59574132
(1S,3S)-5-methoxyadamantan-2-amine
CID 99645706

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid (CID 154540791) is 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OC23CC4CC(C2)C(C4)C3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid?
The InChIKey is WUGVVRFKCCTURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O4S/c16-9-11(18)14(24(20,21)22)12(19)10(17)13(9)23-15-3-6-1-7(4-15)8(2-6)5-15/h6-8H,1-5H2,(H,20,21,22).
What are the key properties of 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid has a molecular weight of 366.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(1-tricyclo[3.3.1.03,7]nonanyloxy)benzenesulfonic acid is sourced from PubChem (CID 154540791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).