sulfonatosulfanylcarbonyloxymethylbenzene

C8H7O5S2- — CID 5048385

IUPACsulfonatosulfanylcarbonyloxymethylbenzene
SMILESO=C(OCc1ccccc1)SS(=O)(=O)[O-]
InChIInChI=1S/C8H8O5S2/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)/p-1
InChIKeyAWEAWHZVGPHKAE-UHFFFAOYSA-M
MW247.27 g/mol
LogP1.52
Rot. Bonds3

About sulfonatosulfanylcarbonyloxymethylbenzene

sulfonatosulfanylcarbonyloxymethylbenzene (PubChem CID 5048385) has the molecular formula C8H7O5S2- and a molecular weight of 247.27 g/mol. Its IUPAC name is sulfonatosulfanylcarbonyloxymethylbenzene.

Molecular Properties

Compound Namesulfonatosulfanylcarbonyloxymethylbenzene
PubChem CID5048385
Molecular FormulaC8H7O5S2-
Molecular Weight247.27 g/mol
Exact Mass246.97
IUPAC Namesulfonatosulfanylcarbonyloxymethylbenzene
SMILESO=C(OCc1ccccc1)SS(=O)(=O)[O-]
InChIInChI=1S/C8H8O5S2/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)/p-1
InChIKeyAWEAWHZVGPHKAE-UHFFFAOYSA-M
XLogP1.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

sodium sulfosulfanylcarbonyloxymethylbenzene
CID 54598666
benzyl carbamate;heptahydrochloride
CID 141351835
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
benzyl benzoate
CID 2345
CID 174906307
CID 174906307
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
2-phenylmethoxyprop-2-enoic acid
CID 14954752
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl cyclopentylsulfanylformate
CID 156510763
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
benzyl phenylmethoxycarbonyl carbonate
CID 3649378

Frequently Asked Questions

What is the IUPAC name of sulfonatosulfanylcarbonyloxymethylbenzene?
The IUPAC name of sulfonatosulfanylcarbonyloxymethylbenzene (CID 5048385) is sulfonatosulfanylcarbonyloxymethylbenzene.
What is the SMILES notation for sulfonatosulfanylcarbonyloxymethylbenzene?
The canonical SMILES for sulfonatosulfanylcarbonyloxymethylbenzene is O=C(OCc1ccccc1)SS(=O)(=O)[O-].
What is the InChIKey of sulfonatosulfanylcarbonyloxymethylbenzene?
The InChIKey is AWEAWHZVGPHKAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S2/c9-8(14-15(10,11)12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)/p-1.
What are the key properties of sulfonatosulfanylcarbonyloxymethylbenzene?
sulfonatosulfanylcarbonyloxymethylbenzene has a molecular weight of 247.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfonatosulfanylcarbonyloxymethylbenzene is sourced from PubChem (CID 5048385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).