3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid

C17H18O4S — CID 20994278

IUPAC3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCCOc1cccc(SCCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18O4S/c1-2-20-15-7-4-8-16(12-15)22-10-9-21-14-6-3-5-13(11-14)17(18)19/h3-8,11-12H,2,9-10H2,1H3,(H,18,19)
InChIKeyKHUQLZWPYPTFNQ-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.95
Rot. Bonds8

About 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid

3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid (PubChem CID 20994278) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
PubChem CID20994278
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
SMILESCCOc1cccc(SCCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18O4S/c1-2-20-15-7-4-8-16(12-15)22-10-9-21-14-6-3-5-13(11-14)17(18)19/h3-8,11-12H,2,9-10H2,1H3,(H,18,19)
InChIKeyKHUQLZWPYPTFNQ-UHFFFAOYSA-N
XLogP3.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.95
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-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
1-[4-[2-(3-ethoxyphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780515
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 22683549
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid (CID 20994278) is 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid is CCOc1cccc(SCCOc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid?
The InChIKey is KHUQLZWPYPTFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-20-15-7-4-8-16(12-15)22-10-9-21-14-6-3-5-13(11-14)17(18)19/h3-8,11-12H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid?
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid has a molecular weight of 318.39 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 20994278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).