3-ethoxy-1-phenylpropane-1-sulfonic acid

C11H16O4S — CID 88640689

IUPAC3-ethoxy-1-phenylpropane-1-sulfonic acid
SMILESCCOCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H16O4S/c1-2-15-9-8-11(16(12,13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,12,13,14)
InChIKeyKTKYAZNWPPSMLX-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.04
Rot. Bonds6

About 3-ethoxy-1-phenylpropane-1-sulfonic acid

3-ethoxy-1-phenylpropane-1-sulfonic acid (PubChem CID 88640689) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-ethoxy-1-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxy-1-phenylpropane-1-sulfonic acid
PubChem CID88640689
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name3-ethoxy-1-phenylpropane-1-sulfonic acid
SMILESCCOCCC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H16O4S/c1-2-15-9-8-11(16(12,13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,12,13,14)
InChIKeyKTKYAZNWPPSMLX-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
3-amino-1-phenylpentane-1-sulfonic acid
CID 58052680
(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide
CID 22356948
ethoxyethane;2-phenylpropanoic acid
CID 174766454
(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
CID 129359835
3-[2-[3,6-bis[cyano(isocyano)methylidene]-4-[2-(3-phenyl-3-sulfopropoxy)ethoxy]cyclohexa-1,4-dien-1-yl]oxyethoxy]-1-phenylpropane-1-sulfonic acid
CID 74062061
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
CID 131865305
CID 131865305
1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
CID 88754942

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-phenylpropane-1-sulfonic acid?
The IUPAC name of 3-ethoxy-1-phenylpropane-1-sulfonic acid (CID 88640689) is 3-ethoxy-1-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxy-1-phenylpropane-1-sulfonic acid?
The canonical SMILES for 3-ethoxy-1-phenylpropane-1-sulfonic acid is CCOCCC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-ethoxy-1-phenylpropane-1-sulfonic acid?
The InChIKey is KTKYAZNWPPSMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-15-9-8-11(16(12,13)14)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,12,13,14).
What are the key properties of 3-ethoxy-1-phenylpropane-1-sulfonic acid?
3-ethoxy-1-phenylpropane-1-sulfonic acid has a molecular weight of 244.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 88640689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).