3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C19H20F6O4S2 — CID 123959822

IUPAC3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20F6O4S2/c20-17(21,19(24,25)31(26,27)28)18(22,23)30-29-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28)
InChIKeyRTKCOXMKRMYTOZ-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.89
Rot. Bonds7

About 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123959822) has the molecular formula C19H20F6O4S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123959822
Molecular FormulaC19H20F6O4S2
Molecular Weight490.49 g/mol
Exact Mass490.07
IUPAC Name3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20F6O4S2/c20-17(21,19(24,25)31(26,27)28)18(22,23)30-29-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28)
InChIKeyRTKCOXMKRMYTOZ-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane
CID 130197511
4-(1-adamantyl)benzenesulfonic acid
CID 58030638
[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59814183
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
CID 164992510
[4-(1-adamantyl)phenyl] N-(benzenesulfonyl)carbamate
CID 4043567
ethyl 4-(1-adamantyl)benzenesulfonate
CID 141337891
[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
CID 122191570
4-(1-adamantyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 7938598
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049
3-[bis(1-adamantylmethyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122724
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
CID 88954565

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123959822) is 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)SOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is RTKCOXMKRMYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6O4S2/c20-17(21,19(24,25)31(26,27)28)18(22,23)30-29-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28).
What are the key properties of 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 490.49 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123959822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).