dodecyl phenyl sulfate

C18H30O4S — CID 14931957

IUPACdodecyl phenyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-14-17-21-23(19,20)22-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyRXFQRUBSBBVJCC-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.25
Rot. Bonds14

About dodecyl phenyl sulfate

dodecyl phenyl sulfate (PubChem CID 14931957) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is dodecyl phenyl sulfate.

Molecular Properties

Compound Namedodecyl phenyl sulfate
PubChem CID14931957
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Namedodecyl phenyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-14-17-21-23(19,20)22-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyRXFQRUBSBBVJCC-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.25
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

phenyl undecyl sulfate
CID 154488683
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 dodecyl phenyl sulfate?
The IUPAC name of dodecyl phenyl sulfate (CID 14931957) is dodecyl phenyl sulfate.
What is the SMILES notation for dodecyl phenyl sulfate?
The canonical SMILES for dodecyl phenyl sulfate is CCCCCCCCCCCCOS(=O)(=O)Oc1ccccc1.
What is the InChIKey of dodecyl phenyl sulfate?
The InChIKey is RXFQRUBSBBVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-14-17-21-23(19,20)22-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of dodecyl phenyl sulfate?
dodecyl phenyl sulfate has a molecular weight of 342.50 g/mol, XLogP of 5.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl phenyl sulfate is sourced from PubChem (CID 14931957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).