3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid

C21H28O6S — CID 58983737

IUPAC3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(-c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C21H28O6S/c22-14-3-1-2-4-15-26-20-10-6-18(7-11-20)19-8-12-21(13-9-19)27-16-5-17-28(23,24)25/h6-13,22H,1-5,14-17H2,(H,23,24,25)
InChIKeyRANLVKNCAYQPDP-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.94
Rot. Bonds13

About 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid

3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 58983737) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
PubChem CID58983737
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(-c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C21H28O6S/c22-14-3-1-2-4-15-26-20-10-6-18(7-11-20)19-8-12-21(13-9-19)27-16-5-17-28(23,24)25/h6-13,22H,1-5,14-17H2,(H,23,24,25)
InChIKeyRANLVKNCAYQPDP-UHFFFAOYSA-N
XLogP3.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
10-phenoxydecane-1-sulfonic acid
CID 58984193
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
6-(4-pyridin-4-ylphenoxy)hexan-1-ol
CID 67931707
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid (CID 58983737) is 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOc1ccc(-c2ccc(OCCCCCCO)cc2)cc1.
What is the InChIKey of 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is RANLVKNCAYQPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S/c22-14-3-1-2-4-15-26-20-10-6-18(7-11-20)19-8-12-21(13-9-19)27-16-5-17-28(23,24)25/h6-13,22H,1-5,14-17H2,(H,23,24,25).
What are the key properties of 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid?
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 408.52 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58983737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).