3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C14H17F6O5S2- — CID 58122696

IUPAC3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25)/p-1
InChIKeyZJVHTPOBJXNYRI-UHFFFAOYSA-M
MW443.41 g/mol
LogP2.98
Rot. Bonds6

About 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58122696) has the molecular formula C14H17F6O5S2- and a molecular weight of 443.41 g/mol. Its IUPAC name is 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID58122696
Molecular FormulaC14H17F6O5S2-
Molecular Weight443.41 g/mol
Exact Mass443.04
IUPAC Name3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25)/p-1
InChIKeyZJVHTPOBJXNYRI-UHFFFAOYSA-M
XLogP2.98
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 58031145
2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
1,1,2,2,3,3-Hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
CID 58122710
3-(2-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122737
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
1-[Bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluoroadamantane
CID 59584270
1-Fluoro-3-[1,1,2,2,2-pentafluoroethylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584319
1-Fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584326
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584360
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584361
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584372

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58122696) is 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is ZJVHTPOBJXNYRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25)/p-1.
What are the key properties of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 443.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58122696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).