12-hydroxydodecyl sulfate

C12H25O5S- — CID 167388974

IUPAC12-hydroxydodecyl sulfate
SMILESO=S(=O)([O-])OCCCCCCCCCCCCO
InChIInChI=1S/C12H26O5S/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h13H,1-12H2,(H,14,15,16)/p-1
InChIKeyKYXTYBHCXYVOAS-UHFFFAOYSA-M
MW281.39 g/mol
LogP2.36
Rot. Bonds13

About 12-hydroxydodecyl sulfate

12-hydroxydodecyl sulfate (PubChem CID 167388974) has the molecular formula C12H25O5S- and a molecular weight of 281.39 g/mol. Its IUPAC name is 12-hydroxydodecyl sulfate.

Molecular Properties

Compound Name12-hydroxydodecyl sulfate
PubChem CID167388974
Molecular FormulaC12H25O5S-
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC Name12-hydroxydodecyl sulfate
SMILESO=S(=O)([O-])OCCCCCCCCCCCCO
InChIInChI=1S/C12H26O5S/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h13H,1-12H2,(H,14,15,16)/p-1
InChIKeyKYXTYBHCXYVOAS-UHFFFAOYSA-M
XLogP2.36
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

lithium 5-hydroxypentyl sulfate
CID 23563916
azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
2-hydroxyethylazanium;octadecyl sulfate
CID 6365168
bis(2-aminoethanol);tetradecyl sulfate
CID 21124184
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
hydron;2-hydroxyethyl sulfate
CID 173263896
5-hydroxypentyl methanesulfonate
CID 19894604
bis(2-hydroxyethyl)azanium;hexadecyl sulfate
CID 53447388
sodium heptacosyl sulfate
CID 155090064
sodium tetradecyl sulfate
CID 23665770
cobalt(2+);dodecyl sulfate
CID 87268751

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecyl sulfate?
The IUPAC name of 12-hydroxydodecyl sulfate (CID 167388974) is 12-hydroxydodecyl sulfate.
What is the SMILES notation for 12-hydroxydodecyl sulfate?
The canonical SMILES for 12-hydroxydodecyl sulfate is O=S(=O)([O-])OCCCCCCCCCCCCO.
What is the InChIKey of 12-hydroxydodecyl sulfate?
The InChIKey is KYXTYBHCXYVOAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O5S/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h13H,1-12H2,(H,14,15,16)/p-1.
What are the key properties of 12-hydroxydodecyl sulfate?
12-hydroxydodecyl sulfate has a molecular weight of 281.39 g/mol, XLogP of 2.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecyl sulfate is sourced from PubChem (CID 167388974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).