benzyl tridecyl sulfate

C20H34O4S — CID 169195796

IUPACbenzyl tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C20H34O4S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-25(21,22)24-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyRQPHTQLLXMSEIV-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.78
Rot. Bonds16

About benzyl tridecyl sulfate

benzyl tridecyl sulfate (PubChem CID 169195796) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is benzyl tridecyl sulfate.

Molecular Properties

Compound Namebenzyl tridecyl sulfate
PubChem CID169195796
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namebenzyl tridecyl sulfate
SMILESCCCCCCCCCCCCCOS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C20H34O4S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-25(21,22)24-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3
InChIKeyRQPHTQLLXMSEIV-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.78
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 butyl sulfate
CID 18317146
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
magnesium dihexyl sulfate
CID 21125103
butyl hexadecyl sulfate
CID 174632644
azanium didodecyl sulfate
CID 23617704
sodium dihexadecyl sulfate
CID 23616668
dodecoxysulfonyl benzenesulfonate
CID 174523109
sodium;dodecyl phenyl sulfate;hydride
CID 173077040

Frequently Asked Questions

What is the IUPAC name of benzyl tridecyl sulfate?
The IUPAC name of benzyl tridecyl sulfate (CID 169195796) is benzyl tridecyl sulfate.
What is the SMILES notation for benzyl tridecyl sulfate?
The canonical SMILES for benzyl tridecyl sulfate is CCCCCCCCCCCCCOS(=O)(=O)OCc1ccccc1.
What is the InChIKey of benzyl tridecyl sulfate?
The InChIKey is RQPHTQLLXMSEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-25(21,22)24-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3.
What are the key properties of benzyl tridecyl sulfate?
benzyl tridecyl sulfate has a molecular weight of 370.56 g/mol, XLogP of 5.78, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl tridecyl sulfate is sourced from PubChem (CID 169195796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).