methyl hydrogen sulfate;phenylmethanamine

C8H13NO4S — CID 173476634

IUPACmethyl hydrogen sulfate;phenylmethanamine
SMILESCOS(=O)(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.CH4O4S/c8-6-7-4-2-1-3-5-7;1-5-6(2,3)4/h1-5H,6,8H2;1H3,(H,2,3,4)
InChIKeyJNHIZKLSXXPAGU-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.58
Rot. Bonds2

About methyl hydrogen sulfate;phenylmethanamine

methyl hydrogen sulfate;phenylmethanamine (PubChem CID 173476634) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl hydrogen sulfate;phenylmethanamine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;phenylmethanamine
PubChem CID173476634
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl hydrogen sulfate;phenylmethanamine
SMILESCOS(=O)(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.CH4O4S/c8-6-7-4-2-1-3-5-7;1-5-6(2,3)4/h1-5H,6,8H2;1H3,(H,2,3,4)
InChIKeyJNHIZKLSXXPAGU-UHFFFAOYSA-N
XLogP0.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.58
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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Related Compounds

phenylmethanamine
CID 19864074
methyl hydrogen sulfate;phenol
CID 174688864
ethane;phenylmethanamine;vanadium
CID 158602574
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;titanium(2+)
CID 21287655
phenylmethanamine;dodecahydrobromide
CID 175510511
sodium phenylmethanamine
CID 172793696
N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate
CID 175484798
2,2-dimethylpropane;phenylmethanamine
CID 158787980
carbon dioxide;phenylmethanamine
CID 123245363
CID 174688914
CID 174688914
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;phenylmethanamine?
The IUPAC name of methyl hydrogen sulfate;phenylmethanamine (CID 173476634) is methyl hydrogen sulfate;phenylmethanamine.
What is the SMILES notation for methyl hydrogen sulfate;phenylmethanamine?
The canonical SMILES for methyl hydrogen sulfate;phenylmethanamine is COS(=O)(=O)O.NCc1ccccc1.
What is the InChIKey of methyl hydrogen sulfate;phenylmethanamine?
The InChIKey is JNHIZKLSXXPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CH4O4S/c8-6-7-4-2-1-3-5-7;1-5-6(2,3)4/h1-5H,6,8H2;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;phenylmethanamine?
methyl hydrogen sulfate;phenylmethanamine has a molecular weight of 219.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;phenylmethanamine is sourced from PubChem (CID 173476634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).