3-(2-pentylsulfonylethoxy)benzoic acid

C14H20O5S — CID 107746545

IUPAC3-(2-pentylsulfonylethoxy)benzoic acid
SMILESCCCCCS(=O)(=O)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-2-3-4-9-20(17,18)10-8-19-13-7-5-6-12(11-13)14(15)16/h5-7,11H,2-4,8-10H2,1H3,(H,15,16)
InChIKeyGVCPXYKQSXLTDR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.37
Rot. Bonds9

About 3-(2-pentylsulfonylethoxy)benzoic acid

3-(2-pentylsulfonylethoxy)benzoic acid (PubChem CID 107746545) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(2-pentylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-pentylsulfonylethoxy)benzoic acid
PubChem CID107746545
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name3-(2-pentylsulfonylethoxy)benzoic acid
SMILESCCCCCS(=O)(=O)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-2-3-4-9-20(17,18)10-8-19-13-7-5-6-12(11-13)14(15)16/h5-7,11H,2-4,8-10H2,1H3,(H,15,16)
InChIKeyGVCPXYKQSXLTDR-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
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-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
CID 43617875
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
1-(3-henicosoxyphenyl)ethanone
CID 23127401
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
3-tetradecoxybenzoate
CID 168826216
3-pentoxybenzohydrazide
CID 54793157
methyl 3-octoxybenzoate
CID 72706029
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
3-hexoxybenzohydrazide
CID 54793158

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentylsulfonylethoxy)benzoic acid?
The IUPAC name of 3-(2-pentylsulfonylethoxy)benzoic acid (CID 107746545) is 3-(2-pentylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 3-(2-pentylsulfonylethoxy)benzoic acid?
The canonical SMILES for 3-(2-pentylsulfonylethoxy)benzoic acid is CCCCCS(=O)(=O)CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-pentylsulfonylethoxy)benzoic acid?
The InChIKey is GVCPXYKQSXLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-2-3-4-9-20(17,18)10-8-19-13-7-5-6-12(11-13)14(15)16/h5-7,11H,2-4,8-10H2,1H3,(H,15,16).
What are the key properties of 3-(2-pentylsulfonylethoxy)benzoic acid?
3-(2-pentylsulfonylethoxy)benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 107746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).