ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate

C15H26O6S — CID 173424434

IUPACethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
SMILESC=C.C=CCOS(=O)(=O)O.CCOCC.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H10O.C3H6O4S.C2H4/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;1-2/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);1-2H2
InChIKeyKNPZITVOGRCAGB-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.23
Rot. Bonds5

About ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate

ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate (PubChem CID 173424434) has the molecular formula C15H26O6S and a molecular weight of 334.43 g/mol. Its IUPAC name is ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Nameethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
PubChem CID173424434
Molecular FormulaC15H26O6S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC Nameethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
SMILESC=C.C=CCOS(=O)(=O)O.CCOCC.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H10O.C3H6O4S.C2H4/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;1-2/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);1-2H2
InChIKeyKNPZITVOGRCAGB-UHFFFAOYSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethoxyethane;phenol;prop-2-enyl sulfate
CID 173023164
CID 87404163
CID 87404163
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
methyl hydrogen sulfate;phenol
CID 174688864
1,1'-biphenyl;ethene;ethoxyethane
CID 155168221
ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate
CID 88606889
ethoxyethane;phenoxy hydrogen sulfate
CID 118022944
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
ethane-1,2-diamine;phenol;sulfuric acid
CID 70504125
formonitrile;phenol;sulfuric acid
CID 174705833
phenol;prop-2-enyl dihydrogen phosphate
CID 66654883

Frequently Asked Questions

What is the IUPAC name of ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate?
The IUPAC name of ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate (CID 173424434) is ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate?
The canonical SMILES for ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate is C=C.C=CCOS(=O)(=O)O.CCOCC.Oc1ccccc1.
What is the InChIKey of ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate?
The InChIKey is KNPZITVOGRCAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C4H10O.C3H6O4S.C2H4/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;1-2/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);1-2H2.
What are the key properties of ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate?
ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate has a molecular weight of 334.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 173424434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).