benzylsulfonylsulfanylsulfonylmethylbenzene

C14H14O4S3 — CID 68588123

IUPACbenzylsulfonylsulfanylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)SS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H14O4S3/c15-20(16,11-13-7-3-1-4-8-13)19-21(17,18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCOFOCCJHKMSCBK-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.78
Rot. Bonds6

About benzylsulfonylsulfanylsulfonylmethylbenzene

benzylsulfonylsulfanylsulfonylmethylbenzene (PubChem CID 68588123) has the molecular formula C14H14O4S3 and a molecular weight of 342.46 g/mol. Its IUPAC name is benzylsulfonylsulfanylsulfonylmethylbenzene.

Molecular Properties

Compound Namebenzylsulfonylsulfanylsulfonylmethylbenzene
PubChem CID68588123
Molecular FormulaC14H14O4S3
Molecular Weight342.46 g/mol
Exact Mass342.01
IUPAC Namebenzylsulfonylsulfanylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)SS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H14O4S3/c15-20(16,11-13-7-3-1-4-8-13)19-21(17,18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCOFOCCJHKMSCBK-UHFFFAOYSA-N
XLogP2.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cerium(3+);phenylmethanesulfonate
CID 141496553
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098
CID 68896583
CID 68896583
alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
azane;phenylmethanesulfonamide
CID 67842568
1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine
CID 14692957
N-oxo-1-phenylmethanesulfonamide
CID 87885271
benzyl-imino-iodo-oxo-λ6-sulfane
CID 174301581
ethenyl phenylmethanesulfonate
CID 54312072
ethenylsulfonylmethyl(113C)cyclohexatriene
CID 67499319
N-iodo-1-phenylmethanesulfonamide
CID 88874569

Frequently Asked Questions

What is the IUPAC name of benzylsulfonylsulfanylsulfonylmethylbenzene?
The IUPAC name of benzylsulfonylsulfanylsulfonylmethylbenzene (CID 68588123) is benzylsulfonylsulfanylsulfonylmethylbenzene.
What is the SMILES notation for benzylsulfonylsulfanylsulfonylmethylbenzene?
The canonical SMILES for benzylsulfonylsulfanylsulfonylmethylbenzene is O=S(=O)(Cc1ccccc1)SS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonylsulfanylsulfonylmethylbenzene?
The InChIKey is COFOCCJHKMSCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S3/c15-20(16,11-13-7-3-1-4-8-13)19-21(17,18)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of benzylsulfonylsulfanylsulfonylmethylbenzene?
benzylsulfonylsulfanylsulfonylmethylbenzene has a molecular weight of 342.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonylsulfanylsulfonylmethylbenzene is sourced from PubChem (CID 68588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).