2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid

C12H16O6S — CID 82180471

IUPAC2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
SMILESCOc1ccc(OCCCS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H16O6S/c1-17-10-3-5-11(6-4-10)18-7-2-8-19(15,16)9-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14)
InChIKeyBTSIPRSLOGOSJR-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.96
Rot. Bonds8

About 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid

2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid (PubChem CID 82180471) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
PubChem CID82180471
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
SMILESCOc1ccc(OCCCS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H16O6S/c1-17-10-3-5-11(6-4-10)18-7-2-8-19(15,16)9-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14)
InChIKeyBTSIPRSLOGOSJR-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid
CID 60949142
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
CID 105354487
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
CID 82183011
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid?
The IUPAC name of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid (CID 82180471) is 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid?
The canonical SMILES for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid is COc1ccc(OCCCS(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid?
The InChIKey is BTSIPRSLOGOSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-17-10-3-5-11(6-4-10)18-7-2-8-19(15,16)9-12(13)14/h3-6H,2,7-9H2,1H3,(H,13,14).
What are the key properties of 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid?
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid has a molecular weight of 288.32 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid is sourced from PubChem (CID 82180471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).