(2-nonylphenyl) hydrogen sulfate

C15H24O4S — CID 3025046

IUPAC(2-nonylphenyl) hydrogen sulfate
SMILESCCCCCCCCCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18)
InChIKeyORJDWQVKIMZEMX-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.16
Rot. Bonds10

About (2-nonylphenyl) hydrogen sulfate

(2-nonylphenyl) hydrogen sulfate (PubChem CID 3025046) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2-nonylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-nonylphenyl) hydrogen sulfate
PubChem CID3025046
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name(2-nonylphenyl) hydrogen sulfate
SMILESCCCCCCCCCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18)
InChIKeyORJDWQVKIMZEMX-UHFFFAOYSA-N
XLogP4.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of (2-nonylphenyl) hydrogen sulfate?
The IUPAC name of (2-nonylphenyl) hydrogen sulfate (CID 3025046) is (2-nonylphenyl) hydrogen sulfate.
What is the SMILES notation for (2-nonylphenyl) hydrogen sulfate?
The canonical SMILES for (2-nonylphenyl) hydrogen sulfate is CCCCCCCCCc1ccccc1OS(=O)(=O)O.
What is the InChIKey of (2-nonylphenyl) hydrogen sulfate?
The InChIKey is ORJDWQVKIMZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)19-20(16,17)18/h9-10,12-13H,2-8,11H2,1H3,(H,16,17,18).
What are the key properties of (2-nonylphenyl) hydrogen sulfate?
(2-nonylphenyl) hydrogen sulfate has a molecular weight of 300.42 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonylphenyl) hydrogen sulfate is sourced from PubChem (CID 3025046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).