1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane

C24H22F6O2S2 — CID 130197511

IUPAC1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane
SMILESFC(F)(F)SOc1ccc(C23CC4CC(C2)CC(c2ccc(OSC(F)(F)F)cc2)(C4)C3)cc1
InChIInChI=1S/C24H22F6O2S2/c25-23(26,27)33-31-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)32-34-24(28,29)30/h1-8,15-16H,9-14H2
InChIKeyMSKPJLKTNNJKFQ-UHFFFAOYSA-N
MW520.56 g/mol
LogP8.57
Rot. Bonds6

About 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane

1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane (PubChem CID 130197511) has the molecular formula C24H22F6O2S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane.

Molecular Properties

Compound Name1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane
PubChem CID130197511
Molecular FormulaC24H22F6O2S2
Molecular Weight520.56 g/mol
Exact Mass520.10
IUPAC Name1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane
SMILESFC(F)(F)SOc1ccc(C23CC4CC(C2)CC(c2ccc(OSC(F)(F)F)cc2)(C4)C3)cc1
InChIInChI=1S/C24H22F6O2S2/c25-23(26,27)33-31-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)32-34-24(28,29)30/h1-8,15-16H,9-14H2
InChIKeyMSKPJLKTNNJKFQ-UHFFFAOYSA-N
XLogP8.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123959822
[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
CID 122191570
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
trimethoxy-[3-[4-[3-[4-(3-trimethoxysilylpropoxy)phenyl]-1-adamantyl]phenoxy]propyl]silane
CID 101394241
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane
CID 155773628
1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
CID 164992510
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane?
The IUPAC name of 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane (CID 130197511) is 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane.
What is the SMILES notation for 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane?
The canonical SMILES for 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane is FC(F)(F)SOc1ccc(C23CC4CC(C2)CC(c2ccc(OSC(F)(F)F)cc2)(C4)C3)cc1.
What is the InChIKey of 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane?
The InChIKey is MSKPJLKTNNJKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O2S2/c25-23(26,27)33-31-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(8-4-18)32-34-24(28,29)30/h1-8,15-16H,9-14H2.
What are the key properties of 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane?
1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane has a molecular weight of 520.56 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(trifluoromethylsulfanyloxy)phenyl]adamantane is sourced from PubChem (CID 130197511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).