2-ethylhexyl methyl sulfate

C9H20O4S — CID 87904798

IUPAC2-ethylhexyl methyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)OC
InChIInChI=1S/C9H20O4S/c1-4-6-7-9(5-2)8-13-14(10,11)12-3/h9H,4-8H2,1-3H3
InChIKeyFULCYFKUXDQSDR-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.11
Rot. Bonds8

About 2-ethylhexyl methyl sulfate

2-ethylhexyl methyl sulfate (PubChem CID 87904798) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-ethylhexyl methyl sulfate.

Molecular Properties

Compound Name2-ethylhexyl methyl sulfate
PubChem CID87904798
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name2-ethylhexyl methyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)OC
InChIInChI=1S/C9H20O4S/c1-4-6-7-9(5-2)8-13-14(10,11)12-3/h9H,4-8H2,1-3H3
InChIKeyFULCYFKUXDQSDR-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
2-ethylhexyl prop-2-ene-1-sulfonate
CID 175550499
[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
CID 162032643
CID 162032643
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
decyl(trimethyl)azanium;2-ethylhexyl sulfate
CID 87665713
2-ethylpentyl methanesulfonate
CID 87281207
4-[(2R)-2-ethylhexyl]sulfonyloxybutyl (2R)-2-ethylhexane-1-sulfonate
CID 98566301
ethyl-(2-ethylhexoxy)-dimethoxysilane
CID 175827812

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl methyl sulfate?
The IUPAC name of 2-ethylhexyl methyl sulfate (CID 87904798) is 2-ethylhexyl methyl sulfate.
What is the SMILES notation for 2-ethylhexyl methyl sulfate?
The canonical SMILES for 2-ethylhexyl methyl sulfate is CCCCC(CC)COS(=O)(=O)OC.
What is the InChIKey of 2-ethylhexyl methyl sulfate?
The InChIKey is FULCYFKUXDQSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-4-6-7-9(5-2)8-13-14(10,11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of 2-ethylhexyl methyl sulfate?
2-ethylhexyl methyl sulfate has a molecular weight of 224.32 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl methyl sulfate is sourced from PubChem (CID 87904798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).