3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate

C18H16O8S2-2 — CID 2192650

IUPAC3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
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)/p-2
InChIKeyCXTJUXFZSPQSIY-UHFFFAOYSA-L
MW424.45 g/mol
LogP-0.82
Rot. Bonds9

About 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate

3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate (PubChem CID 2192650) has the molecular formula C18H16O8S2-2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Name3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
PubChem CID2192650
Molecular FormulaC18H16O8S2-2
Molecular Weight424.45 g/mol
Exact Mass424.03
IUPAC Name3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
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)/p-2
InChIKeyCXTJUXFZSPQSIY-UHFFFAOYSA-L
XLogP-0.82
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
3-(4-ethylphenyl)sulfonylpropanoate
CID 7425007
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
3-(4-aminophenyl)sulfonylpropanamide
CID 61367837
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
2-(4-bromophenyl)sulfonylacetate
CID 7744989
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
calcium 2-(4-chlorophenyl)sulfonylacetate
CID 18466443

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate?
The IUPAC name of 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate (CID 2192650) is 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate?
The canonical SMILES for 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate 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-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate?
The InChIKey is CXTJUXFZSPQSIY-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate?
3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate has a molecular weight of 424.45 g/mol, XLogP of -0.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 2192650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).