decan-3-yl hydrogen sulfate

C10H22O4S — CID 88755449

IUPACdecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(CC)OS(=O)(=O)O
InChIInChI=1S/C10H22O4S/c1-3-5-6-7-8-9-10(4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)
InChIKeyYIOMLQGQTLNUFX-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.94
Rot. Bonds9

About decan-3-yl hydrogen sulfate

decan-3-yl hydrogen sulfate (PubChem CID 88755449) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is decan-3-yl hydrogen sulfate.

Molecular Properties

Compound Namedecan-3-yl hydrogen sulfate
PubChem CID88755449
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Namedecan-3-yl hydrogen sulfate
SMILESCCCCCCCC(CC)OS(=O)(=O)O
InChIInChI=1S/C10H22O4S/c1-3-5-6-7-8-9-10(4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)
InChIKeyYIOMLQGQTLNUFX-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.94
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

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
octadecan-9-yl sulfo sulfate
CID 154422856
1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate
CID 101020272
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613

Frequently Asked Questions

What is the IUPAC name of decan-3-yl hydrogen sulfate?
The IUPAC name of decan-3-yl hydrogen sulfate (CID 88755449) is decan-3-yl hydrogen sulfate.
What is the SMILES notation for decan-3-yl hydrogen sulfate?
The canonical SMILES for decan-3-yl hydrogen sulfate is CCCCCCCC(CC)OS(=O)(=O)O.
What is the InChIKey of decan-3-yl hydrogen sulfate?
The InChIKey is YIOMLQGQTLNUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-3-5-6-7-8-9-10(4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13).
What are the key properties of decan-3-yl hydrogen sulfate?
decan-3-yl hydrogen sulfate has a molecular weight of 238.35 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl hydrogen sulfate is sourced from PubChem (CID 88755449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).