4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid

C15H20O5S — CID 106206493

IUPAC4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCOCCC2CCC2)cc1
InChIInChI=1S/C15H20O5S/c16-15(17)13-4-6-14(7-5-13)21(18,19)11-10-20-9-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,16,17)
InChIKeyOCMFMJHYMDUHRF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.37
Rot. Bonds8

About 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid

4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid (PubChem CID 106206493) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
PubChem CID106206493
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCOCCC2CCC2)cc1
InChIInChI=1S/C15H20O5S/c16-15(17)13-4-6-14(7-5-13)21(18,19)11-10-20-9-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,16,17)
InChIKeyOCMFMJHYMDUHRF-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
CID 114471007
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
CID 103540436
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
CID 119423276

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid (CID 106206493) is 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCOCCC2CCC2)cc1.
What is the InChIKey of 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid?
The InChIKey is OCMFMJHYMDUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c16-15(17)13-4-6-14(7-5-13)21(18,19)11-10-20-9-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,16,17).
What are the key properties of 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid?
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 106206493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).