3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid

C18H18O8S2 — CID 2192651

IUPAC3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O8S2/c19-17(20)9-11-27(23,24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)28(25,26)12-10-18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKeyCXTJUXFZSPQSIY-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.85
Rot. Bonds9

About 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid

3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid (PubChem CID 2192651) has the molecular formula C18H18O8S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
PubChem CID2192651
Molecular FormulaC18H18O8S2
Molecular Weight426.47 g/mol
Exact Mass426.04
IUPAC Name3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O8S2/c19-17(20)9-11-27(23,24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)28(25,26)12-10-18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKeyCXTJUXFZSPQSIY-UHFFFAOYSA-N
XLogP1.85
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
CID 2192650
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3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
3-(4-benzamidophenyl)sulfonylpropanoic acid
CID 18368976
3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
CID 54072627
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
3-(3-hydroxyphenyl)sulfonylpropanoic acid
CID 84693395
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid (CID 2192651) is 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid?
The InChIKey is CXTJUXFZSPQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8S2/c19-17(20)9-11-27(23,24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)28(25,26)12-10-18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22).
What are the key properties of 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid?
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid has a molecular weight of 426.47 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 2192651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).