benzyl butyl sulfate

C11H16O4S — CID 18317146

IUPACbenzyl butyl sulfate
SMILESCCCCOS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C11H16O4S/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyYPIDGKOLENRIBV-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.26
Rot. Bonds7

About benzyl butyl sulfate

benzyl butyl sulfate (PubChem CID 18317146) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is benzyl butyl sulfate.

Molecular Properties

Compound Namebenzyl butyl sulfate
PubChem CID18317146
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Namebenzyl butyl sulfate
SMILESCCCCOS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C11H16O4S/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyYPIDGKOLENRIBV-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.26
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

benzyl tridecyl sulfate
CID 169195796
lithium;butoxymethylbenzene;hydride
CID 175482454
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
butoxymethylbenzene;ethane
CID 145341806
benzyl hydroxy sulfate
CID 174960485
bis[3-(2-butoxyethoxy)propyl] sulfate
CID 139845241
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
butyl hexadecyl sulfate
CID 174632644
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
acetic acid;butoxymethylbenzene
CID 139463153
oxo-phenylmethoxy-propyl-sulfanylidene-λ6-sulfane
CID 139915892

Frequently Asked Questions

What is the IUPAC name of benzyl butyl sulfate?
The IUPAC name of benzyl butyl sulfate (CID 18317146) is benzyl butyl sulfate.
What is the SMILES notation for benzyl butyl sulfate?
The canonical SMILES for benzyl butyl sulfate is CCCCOS(=O)(=O)OCc1ccccc1.
What is the InChIKey of benzyl butyl sulfate?
The InChIKey is YPIDGKOLENRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-3-9-14-16(12,13)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of benzyl butyl sulfate?
benzyl butyl sulfate has a molecular weight of 244.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butyl sulfate is sourced from PubChem (CID 18317146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).