methyl hydrogen sulfate;phenol

C7H10O5S — CID 174688864

IUPACmethyl hydrogen sulfate;phenol
SMILESCOS(=O)(=O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.CH4O4S/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5,7H;1H3,(H,2,3,4)
InChIKeyHFCHSTUHPGBWDO-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.83
Rot. Bonds1

About methyl hydrogen sulfate;phenol

methyl hydrogen sulfate;phenol (PubChem CID 174688864) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl hydrogen sulfate;phenol.

Molecular Properties

Compound Namemethyl hydrogen sulfate;phenol
PubChem CID174688864
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Namemethyl hydrogen sulfate;phenol
SMILESCOS(=O)(=O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.CH4O4S/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5,7H;1H3,(H,2,3,4)
InChIKeyHFCHSTUHPGBWDO-UHFFFAOYSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;phenol?
The IUPAC name of methyl hydrogen sulfate;phenol (CID 174688864) is methyl hydrogen sulfate;phenol.
What is the SMILES notation for methyl hydrogen sulfate;phenol?
The canonical SMILES for methyl hydrogen sulfate;phenol is COS(=O)(=O)O.Oc1ccccc1.
What is the InChIKey of methyl hydrogen sulfate;phenol?
The InChIKey is HFCHSTUHPGBWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.CH4O4S/c7-6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5,7H;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;phenol?
methyl hydrogen sulfate;phenol has a molecular weight of 206.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;phenol is sourced from PubChem (CID 174688864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).