sodium;ethoxyethane;phenol;prop-2-enyl sulfate

C13H21NaO6S — CID 173023164

IUPACsodium;ethoxyethane;phenol;prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)[O-].CCOCC.Oc1ccccc1.[Na+]
InChIInChI=1S/C6H6O.C4H10O.C3H6O4S.Na/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1
InChIKeyGPGYVADKRWBFCQ-UHFFFAOYSA-M
MW328.36 g/mol
LogP-0.91
Rot. Bonds5

About sodium;ethoxyethane;phenol;prop-2-enyl sulfate

sodium;ethoxyethane;phenol;prop-2-enyl sulfate (PubChem CID 173023164) has the molecular formula C13H21NaO6S and a molecular weight of 328.36 g/mol. Its IUPAC name is sodium;ethoxyethane;phenol;prop-2-enyl sulfate.

Molecular Properties

Compound Namesodium;ethoxyethane;phenol;prop-2-enyl sulfate
PubChem CID173023164
Molecular FormulaC13H21NaO6S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Namesodium;ethoxyethane;phenol;prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)[O-].CCOCC.Oc1ccccc1.[Na+]
InChIInChI=1S/C6H6O.C4H10O.C3H6O4S.Na/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1
InChIKeyGPGYVADKRWBFCQ-UHFFFAOYSA-M
XLogP-0.91
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
CID 173424434
lithium prop-2-enyl sulfate
CID 87403119
disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)
CID 174863105
disodium;phenol;sulfonatooxy sulfate
CID 174961086
aluminum tris(prop-2-enyl sulfate)
CID 173336945
azanium;nonyl sulfate;phenol
CID 18950369
sodium;ethoxyethane;hydride;2-prop-2-enylphenol
CID 173000215
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
azane;3-ethoxyprop-1-ene;sulfuric acid
CID 175196080
1,1'-biphenyl;ethene;ethoxyethane
CID 155168221
phenol;prop-2-enyl dihydrogen phosphate
CID 66654883
benzene;phenol;prop-1-ene
CID 174830652

Frequently Asked Questions

What is the IUPAC name of sodium;ethoxyethane;phenol;prop-2-enyl sulfate?
The IUPAC name of sodium;ethoxyethane;phenol;prop-2-enyl sulfate (CID 173023164) is sodium;ethoxyethane;phenol;prop-2-enyl sulfate.
What is the SMILES notation for sodium;ethoxyethane;phenol;prop-2-enyl sulfate?
The canonical SMILES for sodium;ethoxyethane;phenol;prop-2-enyl sulfate is C=CCOS(=O)(=O)[O-].CCOCC.Oc1ccccc1.[Na+].
What is the InChIKey of sodium;ethoxyethane;phenol;prop-2-enyl sulfate?
The InChIKey is GPGYVADKRWBFCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.C4H10O.C3H6O4S.Na/c7-6-4-2-1-3-5-6;1-3-5-4-2;1-2-3-7-8(4,5)6;/h1-5,7H;3-4H2,1-2H3;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1.
What are the key properties of sodium;ethoxyethane;phenol;prop-2-enyl sulfate?
sodium;ethoxyethane;phenol;prop-2-enyl sulfate has a molecular weight of 328.36 g/mol, XLogP of -0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethoxyethane;phenol;prop-2-enyl sulfate is sourced from PubChem (CID 173023164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).