4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid

C14H18O5S — CID 114471007

IUPAC4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
SMILESC=C(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6H,1,7-10H2,2H3,(H,15,16)
InChIKeyHOXSWNXOEPAKNK-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.14
Rot. Bonds8

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

4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid (PubChem CID 114471007) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
PubChem CID114471007
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
SMILESC=C(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6H,1,7-10H2,2H3,(H,15,16)
InChIKeyHOXSWNXOEPAKNK-UHFFFAOYSA-N
XLogP2.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
4-[2-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
CID 103540436
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
4-[2-[2-(4-hydroxyphenyl)sulfonylethoxymethoxy]ethylsulfonyl]phenol
CID 174715244

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid (CID 114471007) is 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid is C=C(C)CCOCCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid?
The InChIKey is HOXSWNXOEPAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-11(2)7-8-19-9-10-20(17,18)13-5-3-12(4-6-13)14(15)16/h3-6H,1,7-10H2,2H3,(H,15,16).
What are the key properties of 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid?
4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 114471007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).