4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate

C18H21O6S- — CID 20595015

IUPAC4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
SMILESCCOCCOCCOc1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C18H22O6S/c1-2-22-11-12-23-13-14-24-17-7-3-15(4-8-17)16-5-9-18(10-6-16)25(19,20)21/h3-10H,2,11-14H2,1H3,(H,19,20,21)/p-1
InChIKeyQGIBHPYDUKTQRP-UHFFFAOYSA-M
MW365.43 g/mol
LogP2.69
Rot. Bonds10

About 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate

4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate (PubChem CID 20595015) has the molecular formula C18H21O6S- and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate.

Molecular Properties

Compound Name4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
PubChem CID20595015
Molecular FormulaC18H21O6S-
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
SMILESCCOCCOCCOc1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C18H22O6S/c1-2-22-11-12-23-13-14-24-17-7-3-15(4-8-17)16-5-9-18(10-6-16)25(19,20)21/h3-10H,2,11-14H2,1H3,(H,19,20,21)/p-1
InChIKeyQGIBHPYDUKTQRP-UHFFFAOYSA-M
XLogP2.69
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
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

4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
4-[4-(2-ethoxyethoxy)phenyl]benzaldehyde
CID 145127108
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
sodium 4-undecoxybenzenesulfonate
CID 139816425
1-(2-ethoxyethoxy)-4-[4-(2-propan-2-yloxyethoxy)phenyl]benzene
CID 90249026
disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 158459807
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
N-[3-(aminomethyl)pentan-3-yl]-4-(2-ethoxyethoxy)benzenesulfonamide
CID 119981483
tert-butyl 2-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonylacetate;1-(2-ethoxyethoxy)-4-(4-methylsulfonylphenyl)benzene
CID 161121621
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
CID 172779485
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-6-methyl-1,2,4,5-tetrazine
CID 168747424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate?
The IUPAC name of 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate (CID 20595015) is 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate.
What is the SMILES notation for 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate?
The canonical SMILES for 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate is CCOCCOCCOc1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate?
The InChIKey is QGIBHPYDUKTQRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O6S/c1-2-22-11-12-23-13-14-24-17-7-3-15(4-8-17)16-5-9-18(10-6-16)25(19,20)21/h3-10H,2,11-14H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate?
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate has a molecular weight of 365.43 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate is sourced from PubChem (CID 20595015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).