benzyl hydroxy sulfate

C7H8O5S — CID 174960485

IUPACbenzyl hydroxy sulfate
SMILESO=S(=O)(OO)OCc1ccccc1
InChIInChI=1S/C7H8O5S/c8-12-13(9,10)11-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyHCSBBILUSSWPBF-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.94
Rot. Bonds4

About benzyl hydroxy sulfate

benzyl hydroxy sulfate (PubChem CID 174960485) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is benzyl hydroxy sulfate.

Molecular Properties

Compound Namebenzyl hydroxy sulfate
PubChem CID174960485
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Namebenzyl hydroxy sulfate
SMILESO=S(=O)(OO)OCc1ccccc1
InChIInChI=1S/C7H8O5S/c8-12-13(9,10)11-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyHCSBBILUSSWPBF-UHFFFAOYSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl hydrogen sulfate
CID 20818
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
benzyl butyl sulfate
CID 18317146
benzyl methanesulfonate;formaldehyde
CID 175233269
fluoro-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 141038856
sodium benzyl phenylmethanesulfonate
CID 22169271
benzyl tridecyl sulfate
CID 169195796
benzyl 2-amino-2-oxoethanesulfonate
CID 91486530
benzyl N,N-dibenzylsulfamate
CID 22184355
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
CID 175921025
CID 175921025
benzyl sulfate;triphenylsulfanium
CID 88922485

Frequently Asked Questions

What is the IUPAC name of benzyl hydroxy sulfate?
The IUPAC name of benzyl hydroxy sulfate (CID 174960485) is benzyl hydroxy sulfate.
What is the SMILES notation for benzyl hydroxy sulfate?
The canonical SMILES for benzyl hydroxy sulfate is O=S(=O)(OO)OCc1ccccc1.
What is the InChIKey of benzyl hydroxy sulfate?
The InChIKey is HCSBBILUSSWPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c8-12-13(9,10)11-6-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of benzyl hydroxy sulfate?
benzyl hydroxy sulfate has a molecular weight of 204.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hydroxy sulfate is sourced from PubChem (CID 174960485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).