4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid

C15H24O7S — CID 139432783

IUPAC4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCOCCOCCOCCO)cc1
InChIInChI=1S/C15H24O7S/c16-7-9-21-11-13-22-12-10-20-8-1-2-14-3-5-15(6-4-14)23(17,18)19/h3-6,16H,1-2,7-13H2,(H,17,18,19)
InChIKeyBARHCYDELKPQQN-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.91
Rot. Bonds13

About 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid

4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid (PubChem CID 139432783) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid
PubChem CID139432783
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCCOCCOCCOCCO)cc1
InChIInChI=1S/C15H24O7S/c16-7-9-21-11-13-22-12-10-20-8-1-2-14-3-5-15(6-4-14)23(17,18)19/h3-6,16H,1-2,7-13H2,(H,17,18,19)
InChIKeyBARHCYDELKPQQN-UHFFFAOYSA-N
XLogP0.91
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
sodium 3-(4-sulfophenyl)propyl carbonate
CID 172799022
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
4-dodecyl-N-[6-[(4-dodecylphenyl)sulfonyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]hexyl]-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 122370740
4-[3-[2-[2-[2-(3-methoxy-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]propyl]benzenesulfonic acid
CID 170347794
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
2-[2-[2-[4-[3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propyl]phenoxy]ethoxy]ethoxy]ethanol
CID 57157923
4-heptacosylbenzenesulfonic acid
CID 101306334

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid?
The IUPAC name of 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid (CID 139432783) is 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(CCCOCCOCCOCCO)cc1.
What is the InChIKey of 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid?
The InChIKey is BARHCYDELKPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7S/c16-7-9-21-11-13-22-12-10-20-8-1-2-14-3-5-15(6-4-14)23(17,18)19/h3-6,16H,1-2,7-13H2,(H,17,18,19).
What are the key properties of 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid?
4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid has a molecular weight of 348.42 g/mol, XLogP of 0.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid is sourced from PubChem (CID 139432783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).