bis(2-ethylphenyl) sulfate

C16H18O4S — CID 66796288

IUPACbis(2-ethylphenyl) sulfate
SMILESCCc1ccccc1OS(=O)(=O)Oc1ccccc1CC
InChIInChI=1S/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
InChIKeyVYHOQNBQODHWTB-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.51
Rot. Bonds6

About bis(2-ethylphenyl) sulfate

bis(2-ethylphenyl) sulfate (PubChem CID 66796288) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is bis(2-ethylphenyl) sulfate.

Molecular Properties

Compound Namebis(2-ethylphenyl) sulfate
PubChem CID66796288
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namebis(2-ethylphenyl) sulfate
SMILESCCc1ccccc1OS(=O)(=O)Oc1ccccc1CC
InChIInChI=1S/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
InChIKeyVYHOQNBQODHWTB-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-ethylphenyl) sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylphenyl) sulfate?
The IUPAC name of bis(2-ethylphenyl) sulfate (CID 66796288) is bis(2-ethylphenyl) sulfate.
What is the SMILES notation for bis(2-ethylphenyl) sulfate?
The canonical SMILES for bis(2-ethylphenyl) sulfate is CCc1ccccc1OS(=O)(=O)Oc1ccccc1CC.
What is the InChIKey of bis(2-ethylphenyl) sulfate?
The InChIKey is VYHOQNBQODHWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of bis(2-ethylphenyl) sulfate?
bis(2-ethylphenyl) sulfate has a molecular weight of 306.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylphenyl) sulfate is sourced from PubChem (CID 66796288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).