4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid

C18H30O6S — CID 90129308

IUPAC4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid
SMILESCCCCC(CC)COCCOCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O6S/c1-3-5-6-16(4-2)15-23-12-11-22-13-14-24-17-7-9-18(10-8-17)25(19,20)21/h7-10,16H,3-6,11-15H2,1-2H3,(H,19,20,21)
InChIKeyMYWUAPWUWZFKFL-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.56
Rot. Bonds14

About 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid

4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid (PubChem CID 90129308) has the molecular formula C18H30O6S and a molecular weight of 374.50 g/mol. Its IUPAC name is 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid
PubChem CID90129308
Molecular FormulaC18H30O6S
Molecular Weight374.50 g/mol
Exact Mass374.18
IUPAC Name4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid
SMILESCCCCC(CC)COCCOCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O6S/c1-3-5-6-16(4-2)15-23-12-11-22-13-14-24-17-7-9-18(10-8-17)25(19,20)21/h7-10,16H,3-6,11-15H2,1-2H3,(H,19,20,21)
InChIKeyMYWUAPWUWZFKFL-UHFFFAOYSA-N
XLogP3.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
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

4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
N-[3-(2-ethylhexoxy)propyl]-4-methoxybenzenesulfonamide
CID 3432090
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid?
The IUPAC name of 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid (CID 90129308) is 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid?
The canonical SMILES for 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid is CCCCC(CC)COCCOCCOc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid?
The InChIKey is MYWUAPWUWZFKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6S/c1-3-5-6-16(4-2)15-23-12-11-22-13-14-24-17-7-9-18(10-8-17)25(19,20)21/h7-10,16H,3-6,11-15H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid?
4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid has a molecular weight of 374.50 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid is sourced from PubChem (CID 90129308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).