2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C37H47F9NO9S3- — CID 123274225

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C19H32O2.C18H15F9NO7S3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)35-38(33,34)17(23,24)15(19,20)16(21,22)36(29,30)28-37(31,32)18(25,26)27/h13-15H,6-12H2,1-5H3;4-10H,3H2,1-2H3/q;-1
InChIKeyVIBAAQLVYVZNFH-UHFFFAOYSA-N
MW916.96 g/mol
LogP10.40
Rot. Bonds14

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 123274225) has the molecular formula C37H47F9NO9S3- and a molecular weight of 916.96 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID123274225
Molecular FormulaC37H47F9NO9S3-
Molecular Weight916.96 g/mol
Exact Mass916.23
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C19H32O2.C18H15F9NO7S3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)35-38(33,34)17(23,24)15(19,20)16(21,22)36(29,30)28-37(31,32)18(25,26)27/h13-15H,6-12H2,1-5H3;4-10H,3H2,1-2H3/q;-1
InChIKeyVIBAAQLVYVZNFH-UHFFFAOYSA-N
XLogP10.40
TPSA152.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.96
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[25-(Trifluoromethylsulfonyloxy)-11,20,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaenyl] trifluoromethanesulfonate
CID 139258119
[11-(Trifluoromethylsulfonyloxy)-20,25,34,39-tetrakis(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate
CID 139258120
[20,34-Bis(trifluoromethylsulfonyloxy)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl] trifluoromethanesulfonate
CID 139258121
ethyl 3-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2H-thiophene-3-carboxylate
CID 19694677
[9,10-Bis(4-butylphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 20754140
Methyl 3-[6-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl]propanoate
CID 21076302
[6-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 59859031
[3-[8-[9-Ethyl-6,9-dimethyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]benzo[7]annulen-5-yl]-7-methylnaphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 89064523
[6-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(6-methylsulfonyloxynaphthalen-2-yl)phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 89116649
[9,10-Bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 89327365
[3,6-Bis(8,11-ditert-butylperylen-3-yl)-7-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 89403248
[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-methyl-3-[(1Z)-3-(trifluoromethylsulfonyloxy)buta-1,3-dienyl]phenyl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 89615948

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 123274225) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is VIBAAQLVYVZNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H15F9NO7S3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)35-38(33,34)17(23,24)15(19,20)16(21,22)36(29,30)28-37(31,32)18(25,26)27/h13-15H,6-12H2,1-5H3;4-10H,3H2,1-2H3/q;-1.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 916.96 g/mol, XLogP of 10.40, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 123274225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).