1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene

C22H19F3O2S3 — CID 156788764

IUPAC1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene
SMILESO=S(=O)(Cc1ccccc1)Cc1cccc(SSCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3O2S3/c23-22(24,25)20-11-9-17(10-12-20)14-28-29-21-8-4-7-19(13-21)16-30(26,27)15-18-5-2-1-3-6-18/h1-13H,14-16H2
InChIKeyVNPWMVDWEMQXKU-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.76
Rot. Bonds8

About 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene

1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene (PubChem CID 156788764) has the molecular formula C22H19F3O2S3 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene.

Molecular Properties

Compound Name1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene
PubChem CID156788764
Molecular FormulaC22H19F3O2S3
Molecular Weight468.59 g/mol
Exact Mass468.05
IUPAC Name1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene
SMILESO=S(=O)(Cc1ccccc1)Cc1cccc(SSCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3O2S3/c23-22(24,25)20-11-9-17(10-12-20)14-28-29-21-8-4-7-19(13-21)16-30(26,27)15-18-5-2-1-3-6-18/h1-13H,14-16H2
InChIKeyVNPWMVDWEMQXKU-UHFFFAOYSA-N
XLogP6.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene?
The IUPAC name of 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene (CID 156788764) is 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene.
What is the SMILES notation for 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene?
The canonical SMILES for 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene is O=S(=O)(Cc1ccccc1)Cc1cccc(SSCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene?
The InChIKey is VNPWMVDWEMQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2S3/c23-22(24,25)20-11-9-17(10-12-20)14-28-29-21-8-4-7-19(13-21)16-30(26,27)15-18-5-2-1-3-6-18/h1-13H,14-16H2.
What are the key properties of 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene?
1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene has a molecular weight of 468.59 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfonylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyldisulfanyl]benzene is sourced from PubChem (CID 156788764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).