(4-ethylphenyl) sulfate

C8H9O4S- — CID 20822573

IUPAC(4-ethylphenyl) sulfate
SMILESCCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1
InChIKeyDWZGLEPNCRFCEP-UHFFFAOYSA-M
MW201.22 g/mol
LogP1.09
Rot. Bonds3

About (4-ethylphenyl) sulfate

(4-ethylphenyl) sulfate (PubChem CID 20822573) has the molecular formula C8H9O4S- and a molecular weight of 201.22 g/mol. Its IUPAC name is (4-ethylphenyl) sulfate.

Molecular Properties

Compound Name(4-ethylphenyl) sulfate
PubChem CID20822573
Molecular FormulaC8H9O4S-
Molecular Weight201.22 g/mol
Exact Mass201.02
IUPAC Name(4-ethylphenyl) sulfate
SMILESCCc1ccc(OS(=O)(=O)[O-])cc1
InChIInChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1
InChIKeyDWZGLEPNCRFCEP-UHFFFAOYSA-M
XLogP1.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) sulfate?
The IUPAC name of (4-ethylphenyl) sulfate (CID 20822573) is (4-ethylphenyl) sulfate.
What is the SMILES notation for (4-ethylphenyl) sulfate?
The canonical SMILES for (4-ethylphenyl) sulfate is CCc1ccc(OS(=O)(=O)[O-])cc1.
What is the InChIKey of (4-ethylphenyl) sulfate?
The InChIKey is DWZGLEPNCRFCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1.
What are the key properties of (4-ethylphenyl) sulfate?
(4-ethylphenyl) sulfate has a molecular weight of 201.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) sulfate is sourced from PubChem (CID 20822573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).