4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane

C49H69F15O12S6Si2 — CID 158967410

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane
SMILESCCC(C)c1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)C(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)CCCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H26F6O4S2Si.C18H29F3O4S2Si.C13H14F6O4S2/c1-6-12(2)14-7-9-15(10-8-14)31(4,5)13(3)11-16(29(25,26)17(19,20)21)30(27,28)18(22,23)24;1-6-14(2)15-9-11-16(12-10-15)28(4,5)13-7-8-17(26(3,22)23)27(24,25)18(19,20)21;1-3-8(2)9-4-6-10(7-5-9)11(24(20,21)12(14,15)16)25(22,23)13(17,18)19/h7-10,12-13,16H,6,11H2,1-5H3;9-12,14,17H,6-8,13H2,1-5H3;4-8,11H,3H2,1-2H3
InChIKeyJNJMVZSNSYAGRN-UHFFFAOYSA-N
MW1383.62 g/mol
LogP13.36
Rot. Bonds22

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane

4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane (PubChem CID 158967410) has the molecular formula C49H69F15O12S6Si2 and a molecular weight of 1383.62 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane
PubChem CID158967410
Molecular FormulaC49H69F15O12S6Si2
Molecular Weight1383.62 g/mol
Exact Mass1382.24
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane
SMILESCCC(C)c1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)C(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)CCCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H26F6O4S2Si.C18H29F3O4S2Si.C13H14F6O4S2/c1-6-12(2)14-7-9-15(10-8-14)31(4,5)13(3)11-16(29(25,26)17(19,20)21)30(27,28)18(22,23)24;1-6-14(2)15-9-11-16(12-10-15)28(4,5)13-7-8-17(26(3,22)23)27(24,25)18(19,20)21;1-3-8(2)9-4-6-10(7-5-9)11(24(20,21)12(14,15)16)25(22,23)13(17,18)19/h7-10,12-13,16H,6,11H2,1-5H3;9-12,14,17H,6-8,13H2,1-5H3;4-8,11H,3H2,1-2H3
InChIKeyJNJMVZSNSYAGRN-UHFFFAOYSA-N
XLogP13.36
TPSA204.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.62
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane (CID 158967410) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane is CCC(C)c1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)C(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc([Si](C)(C)CCCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane?
The InChIKey is JNJMVZSNSYAGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O4S2Si.C18H29F3O4S2Si.C13H14F6O4S2/c1-6-12(2)14-7-9-15(10-8-14)31(4,5)13(3)11-16(29(25,26)17(19,20)21)30(27,28)18(22,23)24;1-6-14(2)15-9-11-16(12-10-15)28(4,5)13-7-8-17(26(3,22)23)27(24,25)18(19,20)21;1-3-8(2)9-4-6-10(7-5-9)11(24(20,21)12(14,15)16)25(22,23)13(17,18)19/h7-10,12-13,16H,6,11H2,1-5H3;9-12,14,17H,6-8,13H2,1-5H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane has a molecular weight of 1383.62 g/mol, XLogP of 13.36, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl-(4-butan-2-ylphenyl)-dimethylsilane;1-[bis(trifluoromethylsulfonyl)methyl]-4-butan-2-ylbenzene;(4-butan-2-ylphenyl)-dimethyl-[4-methylsulfonyl-4-(trifluoromethylsulfonyl)butyl]silane is sourced from PubChem (CID 158967410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).