ethane-1,2-diamine;phenol;sulfuric acid

C8H16N2O5S — CID 70504125

IUPACethane-1,2-diamine;phenol;sulfuric acid
SMILESNCCN.O=S(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C2H8N2.H2O4S/c7-6-4-2-1-3-5-6;3-1-2-4;1-5(2,3)4/h1-5,7H;1-4H2;(H2,1,2,3,4)
InChIKeyVXFRRYVRLGGAFZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.36
Rot. Bonds1

About ethane-1,2-diamine;phenol;sulfuric acid

ethane-1,2-diamine;phenol;sulfuric acid (PubChem CID 70504125) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is ethane-1,2-diamine;phenol;sulfuric acid.

Molecular Properties

Compound Nameethane-1,2-diamine;phenol;sulfuric acid
PubChem CID70504125
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Nameethane-1,2-diamine;phenol;sulfuric acid
SMILESNCCN.O=S(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C6H6O.C2H8N2.H2O4S/c7-6-4-2-1-3-5-6;3-1-2-4;1-5(2,3)4/h1-5,7H;1-4H2;(H2,1,2,3,4)
InChIKeyVXFRRYVRLGGAFZ-UHFFFAOYSA-N
XLogP-0.36
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 ethane-1,2-diamine;phenol;sulfuric acid?
The IUPAC name of ethane-1,2-diamine;phenol;sulfuric acid (CID 70504125) is ethane-1,2-diamine;phenol;sulfuric acid.
What is the SMILES notation for ethane-1,2-diamine;phenol;sulfuric acid?
The canonical SMILES for ethane-1,2-diamine;phenol;sulfuric acid is NCCN.O=S(=O)(O)O.Oc1ccccc1.
What is the InChIKey of ethane-1,2-diamine;phenol;sulfuric acid?
The InChIKey is VXFRRYVRLGGAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C2H8N2.H2O4S/c7-6-4-2-1-3-5-6;3-1-2-4;1-5(2,3)4/h1-5,7H;1-4H2;(H2,1,2,3,4).
What are the key properties of ethane-1,2-diamine;phenol;sulfuric acid?
ethane-1,2-diamine;phenol;sulfuric acid has a molecular weight of 252.29 g/mol, XLogP of -0.36, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;phenol;sulfuric acid is sourced from PubChem (CID 70504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).