4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid

C14H20O5S — CID 61484418

IUPAC4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
SMILESCC(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16)
InChIKeyHZKCEJVCQLAVJL-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.22
Rot. Bonds8

About 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid

4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid (PubChem CID 61484418) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
PubChem CID61484418
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
SMILESCC(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16)
InChIKeyHZKCEJVCQLAVJL-UHFFFAOYSA-N
XLogP2.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.22
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

4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
CID 114471007
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
2-[4-(3-methylbutoxy)phenyl]sulfonylethyl acetate
CID 151914028
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192904
4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 107772045
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid (CID 61484418) is 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid is CC(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The InChIKey is HZKCEJVCQLAVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6,11H,7-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 61484418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).