[hydroxy(phenyl)methyl] hydrogen sulfate

C7H8O5S — CID 157469459

IUPAC[hydroxy(phenyl)methyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(O)c1ccccc1
InChIInChI=1S/C7H8O5S/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)
InChIKeyWATNJAVBGPMJEW-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.50
Rot. Bonds3

About [hydroxy(phenyl)methyl] hydrogen sulfate

[hydroxy(phenyl)methyl] hydrogen sulfate (PubChem CID 157469459) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is [hydroxy(phenyl)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[hydroxy(phenyl)methyl] hydrogen sulfate
PubChem CID157469459
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name[hydroxy(phenyl)methyl] hydrogen sulfate
SMILESO=S(=O)(O)OC(O)c1ccccc1
InChIInChI=1S/C7H8O5S/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)
InChIKeyWATNJAVBGPMJEW-UHFFFAOYSA-N
XLogP0.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
3-(2-oxido-2-phenylethyl)-1,5-diphenyl-3-(2-phenyl-2-sulfooxyethyl)pentane-1,5-diolate
CID 59148495
phenylmethanediamine;sulfuric acid
CID 173298028
[hydroxy(phenyl)methyl] benzoate
CID 22715526
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
1-phenylethanesulfonic acid
CID 10997746
methylperoxy(phenyl)methanol
CID 89191704
benzenesulfonyl(phenyl)methanol
CID 174895803
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
1-phenyldec-9-enyl hydrogen sulfate
CID 87475025
(4-methylphenyl)-phenylmethanesulfonic acid
CID 22237748

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phenyl)methyl] hydrogen sulfate?
The IUPAC name of [hydroxy(phenyl)methyl] hydrogen sulfate (CID 157469459) is [hydroxy(phenyl)methyl] hydrogen sulfate.
What is the SMILES notation for [hydroxy(phenyl)methyl] hydrogen sulfate?
The canonical SMILES for [hydroxy(phenyl)methyl] hydrogen sulfate is O=S(=O)(O)OC(O)c1ccccc1.
What is the InChIKey of [hydroxy(phenyl)methyl] hydrogen sulfate?
The InChIKey is WATNJAVBGPMJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11).
What are the key properties of [hydroxy(phenyl)methyl] hydrogen sulfate?
[hydroxy(phenyl)methyl] hydrogen sulfate has a molecular weight of 204.20 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phenyl)methyl] hydrogen sulfate is sourced from PubChem (CID 157469459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).