3-(3-ethylsulfonylpropylsulfanyl)benzoic acid

C12H16O4S2 — CID 65094320

IUPAC3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
SMILESCCS(=O)(=O)CCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S2/c1-2-18(15,16)8-4-7-17-11-6-3-5-10(9-11)12(13)14/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)
InChIKeyIXLKVKYSJMPKTC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.30
Rot. Bonds7

About 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid

3-(3-ethylsulfonylpropylsulfanyl)benzoic acid (PubChem CID 65094320) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
PubChem CID65094320
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
SMILESCCS(=O)(=O)CCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S2/c1-2-18(15,16)8-4-7-17-11-6-3-5-10(9-11)12(13)14/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14)
InChIKeyIXLKVKYSJMPKTC-UHFFFAOYSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.30
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-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
CID 65096933
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
3-(butylsulfonylmethyl)benzoic acid
CID 43615611
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid?
The IUPAC name of 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid (CID 65094320) is 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid?
The canonical SMILES for 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid is CCS(=O)(=O)CCCSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid?
The InChIKey is IXLKVKYSJMPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-2-18(15,16)8-4-7-17-11-6-3-5-10(9-11)12(13)14/h3,5-6,9H,2,4,7-8H2,1H3,(H,13,14).
What are the key properties of 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid?
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 65094320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).