3-(2-ethylphenyl)pentane-3-sulfonic acid

C13H20O3S — CID 151121032

IUPAC3-(2-ethylphenyl)pentane-3-sulfonic acid
SMILESCCc1ccccc1C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C13H20O3S/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)17(14,15)16/h7-10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyMSELHEJFDXWYPC-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.15
Rot. Bonds5

About 3-(2-ethylphenyl)pentane-3-sulfonic acid

3-(2-ethylphenyl)pentane-3-sulfonic acid (PubChem CID 151121032) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-ethylphenyl)pentane-3-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethylphenyl)pentane-3-sulfonic acid
PubChem CID151121032
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(2-ethylphenyl)pentane-3-sulfonic acid
SMILESCCc1ccccc1C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C13H20O3S/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)17(14,15)16/h7-10H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyMSELHEJFDXWYPC-UHFFFAOYSA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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triethyl-[3-(2-ethylphenyl)pentan-3-yl]azanium chloride
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3-(2-ethylphenyl)-N-oxidopentan-3-amine
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CID 90913053
benzene;2-ethylphenol
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magnesium;2-ethylphenol;chloride
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1,2-diethylbenzene;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)pentane-3-sulfonic acid?
The IUPAC name of 3-(2-ethylphenyl)pentane-3-sulfonic acid (CID 151121032) is 3-(2-ethylphenyl)pentane-3-sulfonic acid.
What is the SMILES notation for 3-(2-ethylphenyl)pentane-3-sulfonic acid?
The canonical SMILES for 3-(2-ethylphenyl)pentane-3-sulfonic acid is CCc1ccccc1C(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 3-(2-ethylphenyl)pentane-3-sulfonic acid?
The InChIKey is MSELHEJFDXWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-11-9-7-8-10-12(11)13(5-2,6-3)17(14,15)16/h7-10H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 3-(2-ethylphenyl)pentane-3-sulfonic acid?
3-(2-ethylphenyl)pentane-3-sulfonic acid has a molecular weight of 256.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)pentane-3-sulfonic acid is sourced from PubChem (CID 151121032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).