tridecyl hydrogen sulfate;hydrate

C13H30O5S — CID 88668618

IUPACtridecyl hydrogen sulfate;hydrate
SMILESCCCCCCCCCCCCCOS(=O)(=O)O.O
InChIInChI=1S/C13H28O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);1H2
InChIKeyCIPXXDOXOOYWSM-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.29
Rot. Bonds13

About tridecyl hydrogen sulfate;hydrate

tridecyl hydrogen sulfate;hydrate (PubChem CID 88668618) has the molecular formula C13H30O5S and a molecular weight of 298.44 g/mol. Its IUPAC name is tridecyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Nametridecyl hydrogen sulfate;hydrate
PubChem CID88668618
Molecular FormulaC13H30O5S
Molecular Weight298.44 g/mol
Exact Mass298.18
IUPAC Nametridecyl hydrogen sulfate;hydrate
SMILESCCCCCCCCCCCCCOS(=O)(=O)O.O
InChIInChI=1S/C13H28O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);1H2
InChIKeyCIPXXDOXOOYWSM-UHFFFAOYSA-N
XLogP3.29
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
potassium;dodecyl hydrogen sulfate;propane
CID 175112057
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743

Frequently Asked Questions

What is the IUPAC name of tridecyl hydrogen sulfate;hydrate?
The IUPAC name of tridecyl hydrogen sulfate;hydrate (CID 88668618) is tridecyl hydrogen sulfate;hydrate.
What is the SMILES notation for tridecyl hydrogen sulfate;hydrate?
The canonical SMILES for tridecyl hydrogen sulfate;hydrate is CCCCCCCCCCCCCOS(=O)(=O)O.O.
What is the InChIKey of tridecyl hydrogen sulfate;hydrate?
The InChIKey is CIPXXDOXOOYWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);1H2.
What are the key properties of tridecyl hydrogen sulfate;hydrate?
tridecyl hydrogen sulfate;hydrate has a molecular weight of 298.44 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl hydrogen sulfate;hydrate is sourced from PubChem (CID 88668618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).