[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate

C21H23F3O4S2 — CID 69221040

IUPAC[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1SS(=O)(=O)c1cccc(C)c1)C2)C(F)(F)F
InChIInChI=1S/C21H23F3O4S2/c1-12-4-3-5-17(6-12)30(26,27)29-18-16-8-14-7-15(9-16)11-20(18,10-14)28-19(25)13(2)21(22,23)24/h3-6,14-16,18H,2,7-11H2,1H3
InChIKeyPFXZTPJYSTWFFV-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.03
Rot. Bonds5

About [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate

[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 69221040) has the molecular formula C21H23F3O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID69221040
Molecular FormulaC21H23F3O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(CC(C3)C1SS(=O)(=O)c1cccc(C)c1)C2)C(F)(F)F
InChIInChI=1S/C21H23F3O4S2/c1-12-4-3-5-17(6-12)30(26,27)29-18-16-8-14-7-15(9-16)11-20(18,10-14)28-19(25)13(2)21(22,23)24/h3-6,14-16,18H,2,7-11H2,1H3
InChIKeyPFXZTPJYSTWFFV-UHFFFAOYSA-N
XLogP5.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (CID 69221040) is [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12CC3CC(CC(C3)C1SS(=O)(=O)c1cccc(C)c1)C2)C(F)(F)F.
What is the InChIKey of [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PFXZTPJYSTWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S2/c1-12-4-3-5-17(6-12)30(26,27)29-18-16-8-14-7-15(9-16)11-20(18,10-14)28-19(25)13(2)21(22,23)24/h3-6,14-16,18H,2,7-11H2,1H3.
What are the key properties of [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 460.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)sulfonylsulfanyl-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 69221040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).