phenylmethoxysulfonylmethanesulfonic acid

C8H10O6S2 — CID 86632337

IUPACphenylmethoxysulfonylmethanesulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C8H10O6S2/c9-15(10,11)7-16(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
InChIKeyPNHIZADARLTZQW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.38
Rot. Bonds5

About phenylmethoxysulfonylmethanesulfonic acid

phenylmethoxysulfonylmethanesulfonic acid (PubChem CID 86632337) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is phenylmethoxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Namephenylmethoxysulfonylmethanesulfonic acid
PubChem CID86632337
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Namephenylmethoxysulfonylmethanesulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C8H10O6S2/c9-15(10,11)7-16(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
InChIKeyPNHIZADARLTZQW-UHFFFAOYSA-N
XLogP0.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl hydrogen sulfate
CID 20818
sodium benzyl phenylmethanesulfonate
CID 22169271
benzyl 2-amino-2-oxoethanesulfonate
CID 91486530
benzyl hydroxy sulfate
CID 174960485
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
benzyl methanesulfonate;formaldehyde
CID 175233269
phenoxymethylbenzene;sulfuric acid
CID 68982967
fluoro-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 141038856
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
benzyl N,N-dibenzylsulfamate
CID 22184355
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932

Frequently Asked Questions

What is the IUPAC name of phenylmethoxysulfonylmethanesulfonic acid?
The IUPAC name of phenylmethoxysulfonylmethanesulfonic acid (CID 86632337) is phenylmethoxysulfonylmethanesulfonic acid.
What is the SMILES notation for phenylmethoxysulfonylmethanesulfonic acid?
The canonical SMILES for phenylmethoxysulfonylmethanesulfonic acid is O=S(=O)(O)CS(=O)(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxysulfonylmethanesulfonic acid?
The InChIKey is PNHIZADARLTZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c9-15(10,11)7-16(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11).
What are the key properties of phenylmethoxysulfonylmethanesulfonic acid?
phenylmethoxysulfonylmethanesulfonic acid has a molecular weight of 266.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxysulfonylmethanesulfonic acid is sourced from PubChem (CID 86632337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).