butyl hexadecyl sulfate

C20H42O4S — CID 174632644

IUPACbutyl hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OCCCC
InChIInChI=1S/C20H42O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-25(21,22)23-19-6-4-2/h3-20H2,1-2H3
InChIKeyAZKWKCUCWIYEIW-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.55
Rot. Bonds20

About butyl hexadecyl sulfate

butyl hexadecyl sulfate (PubChem CID 174632644) has the molecular formula C20H42O4S and a molecular weight of 378.62 g/mol. Its IUPAC name is butyl hexadecyl sulfate.

Molecular Properties

Compound Namebutyl hexadecyl sulfate
PubChem CID174632644
Molecular FormulaC20H42O4S
Molecular Weight378.62 g/mol
Exact Mass378.28
IUPAC Namebutyl hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OCCCC
InChIInChI=1S/C20H42O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-25(21,22)23-19-6-4-2/h3-20H2,1-2H3
InChIKeyAZKWKCUCWIYEIW-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.55
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

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
2-aminoethyl dodecyl sulfate
CID 87208961
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
dodecyl 2-sulfanylethyl sulfate
CID 88509684
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
azane;methyl octadecyl sulfate
CID 89401609

Frequently Asked Questions

What is the IUPAC name of butyl hexadecyl sulfate?
The IUPAC name of butyl hexadecyl sulfate (CID 174632644) is butyl hexadecyl sulfate.
What is the SMILES notation for butyl hexadecyl sulfate?
The canonical SMILES for butyl hexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)OCCCC.
What is the InChIKey of butyl hexadecyl sulfate?
The InChIKey is AZKWKCUCWIYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-25(21,22)23-19-6-4-2/h3-20H2,1-2H3.
What are the key properties of butyl hexadecyl sulfate?
butyl hexadecyl sulfate has a molecular weight of 378.62 g/mol, XLogP of 6.55, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexadecyl sulfate is sourced from PubChem (CID 174632644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).