ethyl propan-2-yl sulfate

C5H12O4S — CID 58571405

IUPACethyl propan-2-yl sulfate
SMILESCCOS(=O)(=O)OC(C)C
InChIInChI=1S/C5H12O4S/c1-4-8-10(6,7)9-5(2)3/h5H,4H2,1-3H3
InChIKeyYQVWGKIYQXOOFM-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.69
Rot. Bonds4

About ethyl propan-2-yl sulfate

ethyl propan-2-yl sulfate (PubChem CID 58571405) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is ethyl propan-2-yl sulfate.

Molecular Properties

Compound Nameethyl propan-2-yl sulfate
PubChem CID58571405
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Nameethyl propan-2-yl sulfate
SMILESCCOS(=O)(=O)OC(C)C
InChIInChI=1S/C5H12O4S/c1-4-8-10(6,7)9-5(2)3/h5H,4H2,1-3H3
InChIKeyYQVWGKIYQXOOFM-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl Sulfate
CID 6163
Sulfuric acid, dipropyl ester
CID 69015
Diisopropyl sulfate
CID 18096
Diisopropyl Sulfite
CID 536816
(4R,5R)-4,5-dimethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 11008102
Butyl sulfate
CID 4437320
1-Methylethyl hydrogen sulfate
CID 81327
Diethyl sulfate-d10
CID 71309939
(4S,5S)-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 13545565
Butyl ethyl sulfate
CID 79979
4,5-Dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 351569
2-({[(Propan-2-yl)oxy]sulfanyl}oxy)propane
CID 12497509

Frequently Asked Questions

What is the IUPAC name of ethyl propan-2-yl sulfate?
The IUPAC name of ethyl propan-2-yl sulfate (CID 58571405) is ethyl propan-2-yl sulfate.
What is the SMILES notation for ethyl propan-2-yl sulfate?
The canonical SMILES for ethyl propan-2-yl sulfate is CCOS(=O)(=O)OC(C)C.
What is the InChIKey of ethyl propan-2-yl sulfate?
The InChIKey is YQVWGKIYQXOOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-4-8-10(6,7)9-5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl propan-2-yl sulfate?
ethyl propan-2-yl sulfate has a molecular weight of 168.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propan-2-yl sulfate is sourced from PubChem (CID 58571405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).