magnesium;1-phenoxyethanol;sulfate

C8H10MgO6S — CID 159781449

IUPACmagnesium;1-phenoxyethanol;sulfate
SMILESCC(O)Oc1ccccc1.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C8H10O2.Mg.H2O4S/c1-7(9)10-8-5-3-2-4-6-8;;1-5(2,3)4/h2-7,9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyNHKHCOSPBRIMQM-UHFFFAOYSA-L
MW258.53 g/mol
LogP-0.32
Rot. Bonds2

About magnesium;1-phenoxyethanol;sulfate

magnesium;1-phenoxyethanol;sulfate (PubChem CID 159781449) has the molecular formula C8H10MgO6S and a molecular weight of 258.53 g/mol. Its IUPAC name is magnesium;1-phenoxyethanol;sulfate.

Molecular Properties

Compound Namemagnesium;1-phenoxyethanol;sulfate
PubChem CID159781449
Molecular FormulaC8H10MgO6S
Molecular Weight258.53 g/mol
Exact Mass258.00
IUPAC Namemagnesium;1-phenoxyethanol;sulfate
SMILESCC(O)Oc1ccccc1.O=S(=O)([O-])[O-].[Mg+2]
InChIInChI=1S/C8H10O2.Mg.H2O4S/c1-7(9)10-8-5-3-2-4-6-8;;1-5(2,3)4/h2-7,9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyNHKHCOSPBRIMQM-UHFFFAOYSA-L
XLogP-0.32
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.53
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxyethanol
CID 66611531
1-phenoxyethanol;trihydrate
CID 175915128
chloroform;1-phenoxyethanol
CID 160851082
anisole;1-phenoxyethanol
CID 143208941
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078
1-phenoxyethanol;2-phenylethanol
CID 70376198
azane;aziridin-2-ol;1-phenoxyethanol
CID 20544565
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]anilino)phenoxy]ethanol
CID 71095161
1-phenoxypropane-1,2-diol
CID 22140567
1-phenoxyethanesulfonyl chloride
CID 18351740
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-phenylanilino)phenoxy]ethanol
CID 71095144

Frequently Asked Questions

What is the IUPAC name of magnesium;1-phenoxyethanol;sulfate?
The IUPAC name of magnesium;1-phenoxyethanol;sulfate (CID 159781449) is magnesium;1-phenoxyethanol;sulfate.
What is the SMILES notation for magnesium;1-phenoxyethanol;sulfate?
The canonical SMILES for magnesium;1-phenoxyethanol;sulfate is CC(O)Oc1ccccc1.O=S(=O)([O-])[O-].[Mg+2].
What is the InChIKey of magnesium;1-phenoxyethanol;sulfate?
The InChIKey is NHKHCOSPBRIMQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O2.Mg.H2O4S/c1-7(9)10-8-5-3-2-4-6-8;;1-5(2,3)4/h2-7,9H,1H3;;(H2,1,2,3,4)/q;+2;/p-2.
What are the key properties of magnesium;1-phenoxyethanol;sulfate?
magnesium;1-phenoxyethanol;sulfate has a molecular weight of 258.53 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-phenoxyethanol;sulfate is sourced from PubChem (CID 159781449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).