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

C14H17F6O5S2- — CID 58122737

IUPAC3-(2-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)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,23,24,25)/p-1
InChIKeyLFAMICZYUWKDPB-UHFFFAOYSA-M
MW443.41 g/mol
LogP2.84
Rot. Bonds6

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

3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58122737) has the molecular formula C14H17F6O5S2- and a molecular weight of 443.41 g/mol. Its IUPAC name is 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID58122737
Molecular FormulaC14H17F6O5S2-
Molecular Weight443.41 g/mol
Exact Mass443.04
IUPAC Name3-(2-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)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,23,24,25)/p-1
InChIKeyLFAMICZYUWKDPB-UHFFFAOYSA-M
XLogP2.84
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 ≤ 52.84
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

3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
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
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584373
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281
3-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-2-ylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 148009347
1-(2-Adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 175062850
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122697

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58122737) is 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-(2-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)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is LFAMICZYUWKDPB-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)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,23,24,25)/p-1.
What are the key properties of 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 443.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).