(4-octadecylphenyl) hydrogen sulfite

C24H42O3S — CID 66609171

IUPAC(4-octadecylphenyl) hydrogen sulfite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OS(=O)O)cc1
InChIInChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)27-28(25)26/h19-22H,2-18H2,1H3,(H,25,26)
InChIKeyZPEFFWUUNDRPSY-UHFFFAOYSA-N
MW410.66 g/mol
LogP8.01
Rot. Bonds19

About (4-octadecylphenyl) hydrogen sulfite

(4-octadecylphenyl) hydrogen sulfite (PubChem CID 66609171) has the molecular formula C24H42O3S and a molecular weight of 410.66 g/mol. Its IUPAC name is (4-octadecylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(4-octadecylphenyl) hydrogen sulfite
PubChem CID66609171
Molecular FormulaC24H42O3S
Molecular Weight410.66 g/mol
Exact Mass410.29
IUPAC Name(4-octadecylphenyl) hydrogen sulfite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OS(=O)O)cc1
InChIInChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)27-28(25)26/h19-22H,2-18H2,1H3,(H,25,26)
InChIKeyZPEFFWUUNDRPSY-UHFFFAOYSA-N
XLogP8.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylphenyl) hydrogen sulfite
CID 57203177
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-pentylphenyl)methanesulfinic acid
CID 174364743
(4-decylphenyl) acetate
CID 57064765
(4-octylphenoxy)-oxophosphanium
CID 123939155
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
(4-nonylphenyl) hydrogen sulfate
CID 18186063
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347

Frequently Asked Questions

What is the IUPAC name of (4-octadecylphenyl) hydrogen sulfite?
The IUPAC name of (4-octadecylphenyl) hydrogen sulfite (CID 66609171) is (4-octadecylphenyl) hydrogen sulfite.
What is the SMILES notation for (4-octadecylphenyl) hydrogen sulfite?
The canonical SMILES for (4-octadecylphenyl) hydrogen sulfite is CCCCCCCCCCCCCCCCCCc1ccc(OS(=O)O)cc1.
What is the InChIKey of (4-octadecylphenyl) hydrogen sulfite?
The InChIKey is ZPEFFWUUNDRPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)27-28(25)26/h19-22H,2-18H2,1H3,(H,25,26).
What are the key properties of (4-octadecylphenyl) hydrogen sulfite?
(4-octadecylphenyl) hydrogen sulfite has a molecular weight of 410.66 g/mol, XLogP of 8.01, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecylphenyl) hydrogen sulfite is sourced from PubChem (CID 66609171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).