2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid

C24H42O5S — CID 88705531

IUPAC2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)Oc1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H42O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29-22-18-19-23(25)24(20-22)30(26,27)28/h18-21,25H,3-17H2,1-2H3,(H,26,27,28)
InChIKeyBFPDOXZALZRBHZ-UHFFFAOYSA-N
MW442.66 g/mol
LogP7.28
Rot. Bonds18

About 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid

2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid (PubChem CID 88705531) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
PubChem CID88705531
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Name2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)Oc1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H42O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29-22-18-19-23(25)24(20-22)30(26,27)28/h18-21,25H,3-17H2,1-2H3,(H,26,27,28)
InChIKeyBFPDOXZALZRBHZ-UHFFFAOYSA-N
XLogP7.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
2-nitro-4-octan-2-yloxyphenol
CID 22922931
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
5-octan-2-yloxy-2-benzofuran-1,3-dione
CID 139672259
3-(3,4-dihydroxyphenoxy)nonadecanoic acid
CID 139673022
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
decan-2-yloxybenzene
CID 12838331
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid?
The IUPAC name of 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid (CID 88705531) is 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid is CCCCCCCCCCCCCCCCC(C)Oc1ccc(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid?
The InChIKey is BFPDOXZALZRBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29-22-18-19-23(25)24(20-22)30(26,27)28/h18-21,25H,3-17H2,1-2H3,(H,26,27,28).
What are the key properties of 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid?
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid has a molecular weight of 442.66 g/mol, XLogP of 7.28, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid is sourced from PubChem (CID 88705531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).