benzyl hydrogen sulfate

C7H8O4S — CID 20818

IUPACbenzyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1ccccc1
InChIInChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKeyCZNJCCVKDVCRKF-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.01
Rot. Bonds3

About benzyl hydrogen sulfate

benzyl hydrogen sulfate (PubChem CID 20818) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is benzyl hydrogen sulfate.

Molecular Properties

Compound Namebenzyl hydrogen sulfate
PubChem CID20818
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Namebenzyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1ccccc1
InChIInChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKeyCZNJCCVKDVCRKF-UHFFFAOYSA-N
XLogP1.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
benzyl hydroxy sulfate
CID 174960485
benzyl methanesulfonate;formaldehyde
CID 175233269
fluoro-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 141038856
phenoxymethylbenzene;sulfuric acid
CID 68982967
sodium benzyl phenylmethanesulfonate
CID 22169271
benzyl 2-amino-2-oxoethanesulfonate
CID 91486530
benzyl N,N-dibenzylsulfamate
CID 22184355
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
benzyl sulfate;triphenylsulfanium
CID 88922485
sodium [3-methoxy-2-[2-methoxy-3,4-bis(phenylmethoxy)-6-(sulfooxymethyl)phenyl]-4,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 54600730

Frequently Asked Questions

What is the IUPAC name of benzyl hydrogen sulfate?
The IUPAC name of benzyl hydrogen sulfate (CID 20818) is benzyl hydrogen sulfate.
What is the SMILES notation for benzyl hydrogen sulfate?
The canonical SMILES for benzyl hydrogen sulfate is O=S(=O)(O)OCc1ccccc1.
What is the InChIKey of benzyl hydrogen sulfate?
The InChIKey is CZNJCCVKDVCRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10).
What are the key properties of benzyl hydrogen sulfate?
benzyl hydrogen sulfate has a molecular weight of 188.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hydrogen sulfate is sourced from PubChem (CID 20818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).