2-oxotridecyl hydrogen sulfate

C13H26O5S — CID 87105845

IUPAC2-oxotridecyl hydrogen sulfate
SMILESCCCCCCCCCCCC(=O)COS(=O)(=O)O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-8-9-10-11-13(14)12-18-19(15,16)17/h2-12H2,1H3,(H,15,16,17)
InChIKeyXOGLIABAYBOXAC-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.30
Rot. Bonds13

About 2-oxotridecyl hydrogen sulfate

2-oxotridecyl hydrogen sulfate (PubChem CID 87105845) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-oxotridecyl hydrogen sulfate.

Molecular Properties

Compound Name2-oxotridecyl hydrogen sulfate
PubChem CID87105845
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name2-oxotridecyl hydrogen sulfate
SMILESCCCCCCCCCCCC(=O)COS(=O)(=O)O
InChIInChI=1S/C13H26O5S/c1-2-3-4-5-6-7-8-9-10-11-13(14)12-18-19(15,16)17/h2-12H2,1H3,(H,15,16,17)
InChIKeyXOGLIABAYBOXAC-UHFFFAOYSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxotridecyl hydrogen 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

5-oxononadecyl hydrogen sulfate
CID 175694233
1-methoxydecan-2-one
CID 10352423
octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
1-ethoxyhexadecan-2-one
CID 58991968
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 2-oxotridecyl hydrogen sulfate?
The IUPAC name of 2-oxotridecyl hydrogen sulfate (CID 87105845) is 2-oxotridecyl hydrogen sulfate.
What is the SMILES notation for 2-oxotridecyl hydrogen sulfate?
The canonical SMILES for 2-oxotridecyl hydrogen sulfate is CCCCCCCCCCCC(=O)COS(=O)(=O)O.
What is the InChIKey of 2-oxotridecyl hydrogen sulfate?
The InChIKey is XOGLIABAYBOXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-8-9-10-11-13(14)12-18-19(15,16)17/h2-12H2,1H3,(H,15,16,17).
What are the key properties of 2-oxotridecyl hydrogen sulfate?
2-oxotridecyl hydrogen sulfate has a molecular weight of 294.41 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxotridecyl hydrogen sulfate is sourced from PubChem (CID 87105845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).