phenyl undecyl sulfate

C17H28O4S — CID 154488683

IUPACphenyl undecyl sulfate
SMILESCCCCCCCCCCCOS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H28O4S/c1-2-3-4-5-6-7-8-9-13-16-20-22(18,19)21-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
InChIKeyDTSDASCRFUMOHJ-UHFFFAOYSA-N
MW328.47 g/mol
LogP4.86
Rot. Bonds13

About phenyl undecyl sulfate

phenyl undecyl sulfate (PubChem CID 154488683) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is phenyl undecyl sulfate.

Molecular Properties

Compound Namephenyl undecyl sulfate
PubChem CID154488683
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Namephenyl undecyl sulfate
SMILESCCCCCCCCCCCOS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C17H28O4S/c1-2-3-4-5-6-7-8-9-13-16-20-22(18,19)21-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
InChIKeyDTSDASCRFUMOHJ-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 54.86
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

dodecyl phenyl sulfate
CID 14931957
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
hexoxysulfonyl phenyl sulfate
CID 174405127
nonyl 2-phenoxyethoxy sulfate
CID 158912103
benzyl tridecyl sulfate
CID 169195796
dodecoxysulfonyl benzenesulfonate
CID 174523109
1-phenoxysulfonyloxydecan-4-yl prop-2-enoate
CID 174749972
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354

Frequently Asked Questions

What is the IUPAC name of phenyl undecyl sulfate?
The IUPAC name of phenyl undecyl sulfate (CID 154488683) is phenyl undecyl sulfate.
What is the SMILES notation for phenyl undecyl sulfate?
The canonical SMILES for phenyl undecyl sulfate is CCCCCCCCCCCOS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl undecyl sulfate?
The InChIKey is DTSDASCRFUMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S/c1-2-3-4-5-6-7-8-9-13-16-20-22(18,19)21-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3.
What are the key properties of phenyl undecyl sulfate?
phenyl undecyl sulfate has a molecular weight of 328.47 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl undecyl sulfate is sourced from PubChem (CID 154488683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).