3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid

C19H22O4S — CID 123109781

IUPAC3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
SMILESCCc1ccc(OCCCS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H22O4S/c1-2-15-7-9-18(10-8-15)23-11-4-12-24(22)14-16-5-3-6-17(13-16)19(20)21/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,20,21)
InChIKeyCRAQHRBQQJVJIV-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.66
Rot. Bonds9

About 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid

3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid (PubChem CID 123109781) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
PubChem CID123109781
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
SMILESCCc1ccc(OCCCS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H22O4S/c1-2-15-7-9-18(10-8-15)23-11-4-12-24(22)14-16-5-3-6-17(13-16)19(20)21/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,20,21)
InChIKeyCRAQHRBQQJVJIV-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
3-ethylbenzoic acid;propane
CID 177324794
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
CID 52509826
4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
CID 123106935
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid?
The IUPAC name of 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid (CID 123109781) is 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid is CCc1ccc(OCCCS(=O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid?
The InChIKey is CRAQHRBQQJVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-2-15-7-9-18(10-8-15)23-11-4-12-24(22)14-16-5-3-6-17(13-16)19(20)21/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,20,21).
What are the key properties of 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid?
3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).