1-chloroethyl ethyl sulfate

C4H9ClO4S — CID 129187155

IUPAC1-chloroethyl ethyl sulfate
SMILESCCOS(=O)(=O)OC(C)Cl
InChIInChI=1S/C4H9ClO4S/c1-3-8-10(6,7)9-4(2)5/h4H,3H2,1-2H3
InChIKeyJKAQVTHUUHJJPM-UHFFFAOYSA-N
MW188.63 g/mol
LogP0.87
Rot. Bonds4

About 1-chloroethyl ethyl sulfate

1-chloroethyl ethyl sulfate (PubChem CID 129187155) has the molecular formula C4H9ClO4S and a molecular weight of 188.63 g/mol. Its IUPAC name is 1-chloroethyl ethyl sulfate.

Molecular Properties

Compound Name1-chloroethyl ethyl sulfate
PubChem CID129187155
Molecular FormulaC4H9ClO4S
Molecular Weight188.63 g/mol
Exact Mass187.99
IUPAC Name1-chloroethyl ethyl sulfate
SMILESCCOS(=O)(=O)OC(C)Cl
InChIInChI=1S/C4H9ClO4S/c1-3-8-10(6,7)9-4(2)5/h4H,3H2,1-2H3
InChIKeyJKAQVTHUUHJJPM-UHFFFAOYSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.63
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloroethyl ethyl sulfate with MolForge

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

Launch Full Analysis

Related Compounds

CID 159839688
CID 159839688
ethyl fluoro sulfate
CID 88599587
diethyl sulfate;sulfuric acid
CID 158458335
diethyl sulfate;iodoethane
CID 157176238
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
ethyl 1-oxohexan-2-yl sulfate
CID 10751614
ethyl hexadecan-4-yl sulfate
CID 174417730
ethyl sulfate;tetramethylphosphanium
CID 161050866
2-ethoxyethoxy ethyl sulfate
CID 23115694
ethoxysulfonyl ethaneperoxoate
CID 168748485
lithium;ethoxysulfonyl methanesulfonate;hydride
CID 174759292
ethyl propyl sulfate;hydrochloride
CID 175489043

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl ethyl sulfate?
The IUPAC name of 1-chloroethyl ethyl sulfate (CID 129187155) is 1-chloroethyl ethyl sulfate.
What is the SMILES notation for 1-chloroethyl ethyl sulfate?
The canonical SMILES for 1-chloroethyl ethyl sulfate is CCOS(=O)(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl ethyl sulfate?
The InChIKey is JKAQVTHUUHJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO4S/c1-3-8-10(6,7)9-4(2)5/h4H,3H2,1-2H3.
What are the key properties of 1-chloroethyl ethyl sulfate?
1-chloroethyl ethyl sulfate has a molecular weight of 188.63 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl ethyl sulfate is sourced from PubChem (CID 129187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).