4-(11-hydroxyundecoxy)benzenesulfonic acid

C17H28O5S — CID 71377901

IUPAC4-(11-hydroxyundecoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C17H28O5S/c18-14-8-6-4-2-1-3-5-7-9-15-22-16-10-12-17(13-11-16)23(19,20)21/h10-13,18H,1-9,14-15H2,(H,19,20,21)
InChIKeyDFDBDUGALHZRCX-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.82
Rot. Bonds13

About 4-(11-hydroxyundecoxy)benzenesulfonic acid

4-(11-hydroxyundecoxy)benzenesulfonic acid (PubChem CID 71377901) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is 4-(11-hydroxyundecoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(11-hydroxyundecoxy)benzenesulfonic acid
PubChem CID71377901
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name4-(11-hydroxyundecoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCCCCCCCCCCO)cc1
InChIInChI=1S/C17H28O5S/c18-14-8-6-4-2-1-3-5-7-9-15-22-16-10-12-17(13-11-16)23(19,20)21/h10-13,18H,1-9,14-15H2,(H,19,20,21)
InChIKeyDFDBDUGALHZRCX-UHFFFAOYSA-N
XLogP3.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.82
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

sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 4-(11-hydroxyundecoxy)benzenesulfonic acid?
The IUPAC name of 4-(11-hydroxyundecoxy)benzenesulfonic acid (CID 71377901) is 4-(11-hydroxyundecoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(11-hydroxyundecoxy)benzenesulfonic acid?
The canonical SMILES for 4-(11-hydroxyundecoxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(OCCCCCCCCCCCO)cc1.
What is the InChIKey of 4-(11-hydroxyundecoxy)benzenesulfonic acid?
The InChIKey is DFDBDUGALHZRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5S/c18-14-8-6-4-2-1-3-5-7-9-15-22-16-10-12-17(13-11-16)23(19,20)21/h10-13,18H,1-9,14-15H2,(H,19,20,21).
What are the key properties of 4-(11-hydroxyundecoxy)benzenesulfonic acid?
4-(11-hydroxyundecoxy)benzenesulfonic acid has a molecular weight of 344.47 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-hydroxyundecoxy)benzenesulfonic acid is sourced from PubChem (CID 71377901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).