butyl methyl sulfate

C5H12O4S — CID 23311669

IUPACbutyl methyl sulfate
SMILESCCCCOS(=O)(=O)OC
InChIInChI=1S/C5H12O4S/c1-3-4-5-9-10(6,7)8-2/h3-5H2,1-2H3
InChIKeyNZMCSZBLSPYRGL-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.69
Rot. Bonds5

About butyl methyl sulfate

butyl methyl sulfate (PubChem CID 23311669) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is butyl methyl sulfate.

Molecular Properties

Compound Namebutyl methyl sulfate
PubChem CID23311669
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Namebutyl methyl sulfate
SMILESCCCCOS(=O)(=O)OC
InChIInChI=1S/C5H12O4S/c1-3-4-5-9-10(6,7)8-2/h3-5H2,1-2H3
InChIKeyNZMCSZBLSPYRGL-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

Diethyl Sulfate
CID 6163
Sulfuric acid, dibutyl ester
CID 12239
Sulfuric acid, dipropyl ester
CID 69015
Diisopropyl sulfate
CID 18096
Dipropyl Sulfite
CID 136434
Sulfuric acid, ethyl methyl ester
CID 69945
Butyl sulfate
CID 4437320
Pentyl sulfate
CID 6365119
Sulfuric acid, monopentyl ester, sodium salt (1:1)
CID 23680281
Butylperfluorosulphonate
CID 12397778
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Diethyl sulfate-d10
CID 71309939

Frequently Asked Questions

What is the IUPAC name of butyl methyl sulfate?
The IUPAC name of butyl methyl sulfate (CID 23311669) is butyl methyl sulfate.
What is the SMILES notation for butyl methyl sulfate?
The canonical SMILES for butyl methyl sulfate is CCCCOS(=O)(=O)OC.
What is the InChIKey of butyl methyl sulfate?
The InChIKey is NZMCSZBLSPYRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-3-4-5-9-10(6,7)8-2/h3-5H2,1-2H3.
What are the key properties of butyl methyl sulfate?
butyl methyl sulfate has a molecular weight of 168.21 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl methyl sulfate is sourced from PubChem (CID 23311669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).