(4-nonylphenyl) hydrogen sulfate

C15H24O4S — CID 18186063

IUPAC(4-nonylphenyl) hydrogen sulfate
SMILESCCCCCCCCCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)
InChIKeyCQGBQHVFCCEEPW-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.16
Rot. Bonds10

About (4-nonylphenyl) hydrogen sulfate

(4-nonylphenyl) hydrogen sulfate (PubChem CID 18186063) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is (4-nonylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-nonylphenyl) hydrogen sulfate
PubChem CID18186063
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name(4-nonylphenyl) hydrogen sulfate
SMILESCCCCCCCCCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)
InChIKeyCQGBQHVFCCEEPW-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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Related Compounds

bis(4-pentylphenyl) sulfate
CID 69378529
(4-hexadecylphenyl) sulfamate
CID 10596981
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
(4-hexylphenyl)methanesulfonic acid
CID 87108805
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713
(4-butylphenyl) sulfate
CID 59815367
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159

Frequently Asked Questions

What is the IUPAC name of (4-nonylphenyl) hydrogen sulfate?
The IUPAC name of (4-nonylphenyl) hydrogen sulfate (CID 18186063) is (4-nonylphenyl) hydrogen sulfate.
What is the SMILES notation for (4-nonylphenyl) hydrogen sulfate?
The canonical SMILES for (4-nonylphenyl) hydrogen sulfate is CCCCCCCCCc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of (4-nonylphenyl) hydrogen sulfate?
The InChIKey is CQGBQHVFCCEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18).
What are the key properties of (4-nonylphenyl) hydrogen sulfate?
(4-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 (4-nonylphenyl) hydrogen sulfate is sourced from PubChem (CID 18186063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).