pentyl undecyl sulfate

C16H34O4S — CID 174900896

IUPACpentyl undecyl sulfate
SMILESCCCCCCCCCCCOS(=O)(=O)OCCCCC
InChIInChI=1S/C16H34O4S/c1-3-5-7-8-9-10-11-12-14-16-20-21(17,18)19-15-13-6-4-2/h3-16H2,1-2H3
InChIKeyIWTDWQHGCHBMQY-UHFFFAOYSA-N
MW322.51 g/mol
LogP4.99
Rot. Bonds16

About pentyl undecyl sulfate

pentyl undecyl sulfate (PubChem CID 174900896) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is pentyl undecyl sulfate.

Molecular Properties

Compound Namepentyl undecyl sulfate
PubChem CID174900896
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Namepentyl undecyl sulfate
SMILESCCCCCCCCCCCOS(=O)(=O)OCCCCC
InChIInChI=1S/C16H34O4S/c1-3-5-7-8-9-10-11-12-14-16-20-21(17,18)19-15-13-6-4-2/h3-16H2,1-2H3
InChIKeyIWTDWQHGCHBMQY-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl undecyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditetracosyl sulfate
CID 101286725
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
azanium didodecyl sulfate
CID 23617704
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
dodecyl 2-sulfanylethyl sulfate
CID 88509684
2-aminoethyl dodecyl sulfate
CID 87208961
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
CID 158400651
CID 158400651

Frequently Asked Questions

What is the IUPAC name of pentyl undecyl sulfate?
The IUPAC name of pentyl undecyl sulfate (CID 174900896) is pentyl undecyl sulfate.
What is the SMILES notation for pentyl undecyl sulfate?
The canonical SMILES for pentyl undecyl sulfate is CCCCCCCCCCCOS(=O)(=O)OCCCCC.
What is the InChIKey of pentyl undecyl sulfate?
The InChIKey is IWTDWQHGCHBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-3-5-7-8-9-10-11-12-14-16-20-21(17,18)19-15-13-6-4-2/h3-16H2,1-2H3.
What are the key properties of pentyl undecyl sulfate?
pentyl undecyl sulfate has a molecular weight of 322.51 g/mol, XLogP of 4.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl undecyl sulfate is sourced from PubChem (CID 174900896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).