3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid

C12H18O5S — CID 88727030

IUPAC3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
SMILESCOc1ccc(CCOCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O5S/c1-16-12-5-3-11(4-6-12)7-9-17-8-2-10-18(13,14)15/h3-6H,2,7-10H2,1H3,(H,13,14,15)
InChIKeyFVKBQBGQMKOCCZ-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.53
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid

3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid (PubChem CID 88727030) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
PubChem CID88727030
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
SMILESCOc1ccc(CCOCCCS(=O)(=O)O)cc1
InChIInChI=1S/C12H18O5S/c1-16-12-5-3-11(4-6-12)7-9-17-8-2-10-18(13,14)15/h3-6H,2,7-10H2,1H3,(H,13,14,15)
InChIKeyFVKBQBGQMKOCCZ-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
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

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
1-(2-heptoxyethyl)-4-methoxybenzene
CID 54035904
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenol
CID 22157586
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-methoxy-4-[2-[(2-methylpropan-2-yl)oxymethoxy]ethyl]benzene
CID 155931293
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
CID 173132600
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
CID 139335958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid (CID 88727030) is 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid is COc1ccc(CCOCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid?
The InChIKey is FVKBQBGQMKOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-16-12-5-3-11(4-6-12)7-9-17-8-2-10-18(13,14)15/h3-6H,2,7-10H2,1H3,(H,13,14,15).
What are the key properties of 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid?
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid has a molecular weight of 274.34 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).