3-(4-propylsulfonylphenyl)propanoic acid

C12H16O4S — CID 43140837

IUPAC3-(4-propylsulfonylphenyl)propanoic acid
SMILESCCCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-2-9-17(15,16)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)
InChIKeyFMZZJPHXVOPZIF-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-propylsulfonylphenyl)propanoic acid

3-(4-propylsulfonylphenyl)propanoic acid (PubChem CID 43140837) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(4-propylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-propylsulfonylphenyl)propanoic acid
PubChem CID43140837
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(4-propylsulfonylphenyl)propanoic acid
SMILESCCCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H16O4S/c1-2-9-17(15,16)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)
InChIKeyFMZZJPHXVOPZIF-UHFFFAOYSA-N
XLogP1.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
CID 103034372
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
CID 43140834
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
CID 120519625
(4-propylsulfonylphenyl)methanamine
CID 57438061
4-propylsulfonylbenzenesulfonic acid
CID 163962227
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
CID 43323528
3-methyl-1-(4-propylsulfonylphenyl)butan-2-ol
CID 63205185

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(4-propylsulfonylphenyl)propanoic acid (CID 43140837) is 3-(4-propylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-propylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(4-propylsulfonylphenyl)propanoic acid is CCCS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-(4-propylsulfonylphenyl)propanoic acid?
The InChIKey is FMZZJPHXVOPZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-9-17(15,16)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14).
What are the key properties of 3-(4-propylsulfonylphenyl)propanoic acid?
3-(4-propylsulfonylphenyl)propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 43140837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).