[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate

C14H14O6S4 — CID 87179343

IUPAC[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1SSc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H14O6S4/c1-23(15,16)19-11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)20-24(2,17)18/h3-10H,1-2H3
InChIKeyWVVHELXTFKMXIZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.16
Rot. Bonds7

About [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate

[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate (PubChem CID 87179343) has the molecular formula C14H14O6S4 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
PubChem CID87179343
Molecular FormulaC14H14O6S4
Molecular Weight406.53 g/mol
Exact Mass405.97
IUPAC Name[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1SSc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H14O6S4/c1-23(15,16)19-11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)20-24(2,17)18/h3-10H,1-2H3
InChIKeyWVVHELXTFKMXIZ-UHFFFAOYSA-N
XLogP3.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate?
The IUPAC name of [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate (CID 87179343) is [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1SSc1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate?
The InChIKey is WVVHELXTFKMXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S4/c1-23(15,16)19-11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)20-24(2,17)18/h3-10H,1-2H3.
What are the key properties of [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate?
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate has a molecular weight of 406.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate is sourced from PubChem (CID 87179343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).