2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid

C19H30O6S — CID 91027665

IUPAC2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCc1ccc(CC(O)OC(=O)CS(=O)(=O)O)cc1
InChIInChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-18(20)25-19(21)15-26(22,23)24/h10-13,18,20H,2-9,14-15H2,1H3,(H,22,23,24)
InChIKeyASXMJHHEDUUNLD-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.27
Rot. Bonds13

About 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid

2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid (PubChem CID 91027665) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid
PubChem CID91027665
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Name2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid
SMILESCCCCCCCCCc1ccc(CC(O)OC(=O)CS(=O)(=O)O)cc1
InChIInChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-18(20)25-19(21)15-26(22,23)24/h10-13,18,20H,2-9,14-15H2,1H3,(H,22,23,24)
InChIKeyASXMJHHEDUUNLD-UHFFFAOYSA-N
XLogP3.27
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-hexylphenyl)methanesulfonic acid
CID 87108805
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
(4-nonylphenyl) hydrogen sulfate
CID 18186063
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
CID 141171182
(4-heptylphenyl)borane
CID 123446258
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid (CID 91027665) is 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid is CCCCCCCCCc1ccc(CC(O)OC(=O)CS(=O)(=O)O)cc1.
What is the InChIKey of 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is ASXMJHHEDUUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-18(20)25-19(21)15-26(22,23)24/h10-13,18,20H,2-9,14-15H2,1H3,(H,22,23,24).
What are the key properties of 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid?
2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 386.51 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(4-nonylphenyl)ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 91027665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).