2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid

C18H20O5S — CID 58150647

IUPAC2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
SMILESCOCCCS(=O)(=O)c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-23-11-2-12-24(21,22)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-18(19)20/h3-10H,2,11-13H2,1H3,(H,19,20)
InChIKeyKBLLOFOFDRVENX-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.79
Rot. Bonds8

About 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid

2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid (PubChem CID 58150647) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
PubChem CID58150647
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
SMILESCOCCCS(=O)(=O)c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-23-11-2-12-24(21,22)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-18(19)20/h3-10H,2,11-13H2,1H3,(H,19,20)
InChIKeyKBLLOFOFDRVENX-UHFFFAOYSA-N
XLogP2.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.79
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

2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
1-[4-(3-methoxypropylsulfonyl)phenyl]-4-[2-[(2R)-2-methylcyclopentyl]ethyl]benzene
CID 59581827
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
CID 116615991
2-[[2-(4-ethylsulfonylphenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189031
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
CID 67229169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid (CID 58150647) is 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid is COCCCS(=O)(=O)c1ccc(-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid?
The InChIKey is KBLLOFOFDRVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-23-11-2-12-24(21,22)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-18(19)20/h3-10H,2,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid?
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 58150647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).