3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid

C14H18O5S — CID 106206466

IUPAC3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCOCCC2CC2)c1
InChIInChI=1S/C14H18O5S/c15-14(16)12-2-1-3-13(10-12)20(17,18)9-8-19-7-6-11-4-5-11/h1-3,10-11H,4-9H2,(H,15,16)
InChIKeyKLOAUSKJQGPLCH-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.98
Rot. Bonds8

About 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid

3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid (PubChem CID 106206466) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
PubChem CID106206466
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)CCOCCC2CC2)c1
InChIInChI=1S/C14H18O5S/c15-14(16)12-2-1-3-13(10-12)20(17,18)9-8-19-7-6-11-4-5-11/h1-3,10-11H,4-9H2,(H,15,16)
InChIKeyKLOAUSKJQGPLCH-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-(2-cyclobutylethoxy)ethylsulfonyl]benzoic acid
CID 106206493
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-butylsulfonylbenzoic acid
CID 43140519
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
3-heptylsulfonylbenzoic acid
CID 43322983
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
CID 87378552
CID 87378552
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
CID 107760732
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid (CID 106206466) is 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)CCOCCC2CC2)c1.
What is the InChIKey of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid?
The InChIKey is KLOAUSKJQGPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-14(16)12-2-1-3-13(10-12)20(17,18)9-8-19-7-6-11-4-5-11/h1-3,10-11H,4-9H2,(H,15,16).
What are the key properties of 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid?
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 106206466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).