[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate

C26H22O6S4 — CID 87179322

IUPAC[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)Oc1ccccc1SSc1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H22O6S4/c27-35(28,19-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-34-26-18-10-8-16-24(26)32-36(29,30)20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyCYWPNYYUZGPXAR-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.30
Rot. Bonds11

About [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate

[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate (PubChem CID 87179322) has the molecular formula C26H22O6S4 and a molecular weight of 558.72 g/mol. Its IUPAC name is [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
PubChem CID87179322
Molecular FormulaC26H22O6S4
Molecular Weight558.72 g/mol
Exact Mass558.03
IUPAC Name[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)Oc1ccccc1SSc1ccccc1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H22O6S4/c27-35(28,19-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-34-26-18-10-8-16-24(26)32-36(29,30)20-22-13-5-2-6-14-22/h1-18H,19-20H2
InChIKeyCYWPNYYUZGPXAR-UHFFFAOYSA-N
XLogP6.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
CID 141170580
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
(2-oxochromen-4-yl) phenylmethanesulfonate
CID 138404222
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
(4-formylphenyl) phenylmethanesulfonate
CID 4172709
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623

Frequently Asked Questions

What is the IUPAC name of [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate?
The IUPAC name of [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate (CID 87179322) is [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate?
The canonical SMILES for [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)Oc1ccccc1SSc1ccccc1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate?
The InChIKey is CYWPNYYUZGPXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6S4/c27-35(28,19-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)33-34-26-18-10-8-16-24(26)32-36(29,30)20-22-13-5-2-6-14-22/h1-18H,19-20H2.
What are the key properties of [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate?
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate has a molecular weight of 558.72 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 87179322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).